benzyl 4-[2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate;2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-5-piperidin-4-yl-1H-pyrazol-3-one

C52H62Cl2N10O6 — CID 167665620

IUPACbenzyl 4-[2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate;2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-5-piperidin-4-yl-1H-pyrazol-3-one
SMILESO=C(OCc1ccccc1)N1CCC(c2[nH]n(-c3nc4ccc(Cl)cc4[nH]3)c(=O)c2CCC2CCOCC2)CC1.O=c1c(CCC2CCOCC2)c(C2CCNCC2)[nH]n1-c1nc2ccc(Cl)cc2[nH]1
InChIInChI=1S/C30H34ClN5O4.C22H28ClN5O2/c31-23-7-9-25-26(18-23)33-29(32-25)36-28(37)24(8-6-20-12-16-39-17-13-20)27(34-36)22-10-14-35(15-11-22)30(38)40-19-21-4-2-1-3-5-21;23-16-2-4-18-19(13-16)26-22(25-18)28-21(29)17(3-1-14-7-11-30-12-8-14)20(27-28)15-5-9-24-10-6-15/h1-5,7,9,18,20,22,34H,6,8,10-17,19H2,(H,32,33);2,4,13-15,24,27H,1,3,5-12H2,(H,25,26)
InChIKeyHCRYKEBRDHACOE-UHFFFAOYSA-N
MW994.04 g/mol
LogP9.09
Rot. Bonds12

About benzyl 4-[2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate;2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-5-piperidin-4-yl-1H-pyrazol-3-one

benzyl 4-[2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate;2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-5-piperidin-4-yl-1H-pyrazol-3-one (PubChem CID 167665620) has the molecular formula C52H62Cl2N10O6 and a molecular weight of 994.04 g/mol. Its IUPAC name is benzyl 4-[2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate;2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-5-piperidin-4-yl-1H-pyrazol-3-one.

Molecular Properties

Compound Namebenzyl 4-[2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate;2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-5-piperidin-4-yl-1H-pyrazol-3-one
PubChem CID167665620
Molecular FormulaC52H62Cl2N10O6
Molecular Weight994.04 g/mol
Exact Mass992.42
IUPAC Namebenzyl 4-[2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate;2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-5-piperidin-4-yl-1H-pyrazol-3-one
SMILESO=C(OCc1ccccc1)N1CCC(c2[nH]n(-c3nc4ccc(Cl)cc4[nH]3)c(=O)c2CCC2CCOCC2)CC1.O=c1c(CCC2CCOCC2)c(C2CCNCC2)[nH]n1-c1nc2ccc(Cl)cc2[nH]1
InChIInChI=1S/C30H34ClN5O4.C22H28ClN5O2/c31-23-7-9-25-26(18-23)33-29(32-25)36-28(37)24(8-6-20-12-16-39-17-13-20)27(34-36)22-10-14-35(15-11-22)30(38)40-19-21-4-2-1-3-5-21;23-16-2-4-18-19(13-16)26-22(25-18)28-21(29)17(3-1-14-7-11-30-12-8-14)20(27-28)15-5-9-24-10-6-15/h1-5,7,9,18,20,22,34H,6,8,10-17,19H2,(H,32,33);2,4,13-15,24,27H,1,3,5-12H2,(H,25,26)
InChIKeyHCRYKEBRDHACOE-UHFFFAOYSA-N
XLogP9.09
TPSA192.97 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500994.04
LogP ≤ 59.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze benzyl 4-[2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate;2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-5-piperidin-4-yl-1H-pyrazol-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate;2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-5-piperidin-4-yl-1H-pyrazol-3-one?
The IUPAC name of benzyl 4-[2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate;2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-5-piperidin-4-yl-1H-pyrazol-3-one (CID 167665620) is benzyl 4-[2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate;2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-5-piperidin-4-yl-1H-pyrazol-3-one.
What is the SMILES notation for benzyl 4-[2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate;2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-5-piperidin-4-yl-1H-pyrazol-3-one?
The canonical SMILES for benzyl 4-[2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate;2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-5-piperidin-4-yl-1H-pyrazol-3-one is O=C(OCc1ccccc1)N1CCC(c2[nH]n(-c3nc4ccc(Cl)cc4[nH]3)c(=O)c2CCC2CCOCC2)CC1.O=c1c(CCC2CCOCC2)c(C2CCNCC2)[nH]n1-c1nc2ccc(Cl)cc2[nH]1.
What is the InChIKey of benzyl 4-[2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate;2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-5-piperidin-4-yl-1H-pyrazol-3-one?
The InChIKey is HCRYKEBRDHACOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClN5O4.C22H28ClN5O2/c31-23-7-9-25-26(18-23)33-29(32-25)36-28(37)24(8-6-20-12-16-39-17-13-20)27(34-36)22-10-14-35(15-11-22)30(38)40-19-21-4-2-1-3-5-21;23-16-2-4-18-19(13-16)26-22(25-18)28-21(29)17(3-1-14-7-11-30-12-8-14)20(27-28)15-5-9-24-10-6-15/h1-5,7,9,18,20,22,34H,6,8,10-17,19H2,(H,32,33);2,4,13-15,24,27H,1,3,5-12H2,(H,25,26).
What are the key properties of benzyl 4-[2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate;2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-5-piperidin-4-yl-1H-pyrazol-3-one?
benzyl 4-[2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate;2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-5-piperidin-4-yl-1H-pyrazol-3-one has a molecular weight of 994.04 g/mol, XLogP of 9.09, 12 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate;2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-5-piperidin-4-yl-1H-pyrazol-3-one is sourced from PubChem (CID 167665620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).