3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-(piperidin-4-ylmethyl)benzamide

C23H25ClN6O2 — CID 86763302

IUPAC3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-(piperidin-4-ylmethyl)benzamide
SMILESO=C(Nc1cnn(-c2cccc(C(=O)NCC3CCNCC3)c2)c1)Nc1ccccc1Cl
InChIInChI=1S/C23H25ClN6O2/c24-20-6-1-2-7-21(20)29-23(32)28-18-14-27-30(15-18)19-5-3-4-17(12-19)22(31)26-13-16-8-10-25-11-9-16/h1-7,12,14-16,25H,8-11,13H2,(H,26,31)(H2,28,29,32)
InChIKeyXDNOBDTYZKRSTK-UHFFFAOYSA-N
MW452.95 g/mol
LogP3.90
Rot. Bonds6

About 3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-(piperidin-4-ylmethyl)benzamide

3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-(piperidin-4-ylmethyl)benzamide (PubChem CID 86763302) has the molecular formula C23H25ClN6O2 and a molecular weight of 452.95 g/mol. Its IUPAC name is 3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-(piperidin-4-ylmethyl)benzamide.

Molecular Properties

Compound Name3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-(piperidin-4-ylmethyl)benzamide
PubChem CID86763302
Molecular FormulaC23H25ClN6O2
Molecular Weight452.95 g/mol
Exact Mass452.17
IUPAC Name3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-(piperidin-4-ylmethyl)benzamide
SMILESO=C(Nc1cnn(-c2cccc(C(=O)NCC3CCNCC3)c2)c1)Nc1ccccc1Cl
InChIInChI=1S/C23H25ClN6O2/c24-20-6-1-2-7-21(20)29-23(32)28-18-14-27-30(15-18)19-5-3-4-17(12-19)22(31)26-13-16-8-10-25-11-9-16/h1-7,12,14-16,25H,8-11,13H2,(H,26,31)(H2,28,29,32)
InChIKeyXDNOBDTYZKRSTK-UHFFFAOYSA-N
XLogP3.90
TPSA100.08 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.95
LogP ≤ 53.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-(piperidin-4-ylmethyl)benzamide?
The IUPAC name of 3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-(piperidin-4-ylmethyl)benzamide (CID 86763302) is 3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-(piperidin-4-ylmethyl)benzamide.
What is the SMILES notation for 3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-(piperidin-4-ylmethyl)benzamide?
The canonical SMILES for 3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-(piperidin-4-ylmethyl)benzamide is O=C(Nc1cnn(-c2cccc(C(=O)NCC3CCNCC3)c2)c1)Nc1ccccc1Cl.
What is the InChIKey of 3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-(piperidin-4-ylmethyl)benzamide?
The InChIKey is XDNOBDTYZKRSTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN6O2/c24-20-6-1-2-7-21(20)29-23(32)28-18-14-27-30(15-18)19-5-3-4-17(12-19)22(31)26-13-16-8-10-25-11-9-16/h1-7,12,14-16,25H,8-11,13H2,(H,26,31)(H2,28,29,32).
What are the key properties of 3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-(piperidin-4-ylmethyl)benzamide?
3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-(piperidin-4-ylmethyl)benzamide has a molecular weight of 452.95 g/mol, XLogP of 3.90, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-(piperidin-4-ylmethyl)benzamide is sourced from PubChem (CID 86763302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).