benzyl N-[[4-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate

C30H32N6O3 — CID 70661448

IUPACbenzyl N-[[4-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate
SMILESCN1CCN(c2ccc(C(=O)Nc3cc(-c4ccc(CNC(=O)OCc5ccccc5)cc4)[nH]n3)cc2)CC1
InChIInChI=1S/C30H32N6O3/c1-35-15-17-36(18-16-35)26-13-11-25(12-14-26)29(37)32-28-19-27(33-34-28)24-9-7-22(8-10-24)20-31-30(38)39-21-23-5-3-2-4-6-23/h2-14,19H,15-18,20-21H2,1H3,(H,31,38)(H2,32,33,34,37)
InChIKeyYADAQXVHBLKOIU-UHFFFAOYSA-N
MW524.63 g/mol
LogP4.51
Rot. Bonds8

About benzyl N-[[4-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate

benzyl N-[[4-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate (PubChem CID 70661448) has the molecular formula C30H32N6O3 and a molecular weight of 524.63 g/mol. Its IUPAC name is benzyl N-[[4-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[[4-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate
PubChem CID70661448
Molecular FormulaC30H32N6O3
Molecular Weight524.63 g/mol
Exact Mass524.25
IUPAC Namebenzyl N-[[4-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate
SMILESCN1CCN(c2ccc(C(=O)Nc3cc(-c4ccc(CNC(=O)OCc5ccccc5)cc4)[nH]n3)cc2)CC1
InChIInChI=1S/C30H32N6O3/c1-35-15-17-36(18-16-35)26-13-11-25(12-14-26)29(37)32-28-19-27(33-34-28)24-9-7-22(8-10-24)20-31-30(38)39-21-23-5-3-2-4-6-23/h2-14,19H,15-18,20-21H2,1H3,(H,31,38)(H2,32,33,34,37)
InChIKeyYADAQXVHBLKOIU-UHFFFAOYSA-N
XLogP4.51
TPSA102.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.63
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[[4-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate?
The IUPAC name of benzyl N-[[4-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate (CID 70661448) is benzyl N-[[4-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate.
What is the SMILES notation for benzyl N-[[4-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate?
The canonical SMILES for benzyl N-[[4-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate is CN1CCN(c2ccc(C(=O)Nc3cc(-c4ccc(CNC(=O)OCc5ccccc5)cc4)[nH]n3)cc2)CC1.
What is the InChIKey of benzyl N-[[4-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate?
The InChIKey is YADAQXVHBLKOIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N6O3/c1-35-15-17-36(18-16-35)26-13-11-25(12-14-26)29(37)32-28-19-27(33-34-28)24-9-7-22(8-10-24)20-31-30(38)39-21-23-5-3-2-4-6-23/h2-14,19H,15-18,20-21H2,1H3,(H,31,38)(H2,32,33,34,37).
What are the key properties of benzyl N-[[4-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate?
benzyl N-[[4-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate has a molecular weight of 524.63 g/mol, XLogP of 4.51, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[4-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate is sourced from PubChem (CID 70661448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).