N-[1-(cyclopropylmethyl)pyrazol-4-yl]-3-[(1S,2R)-2-[(1-cyclopropylpiperidin-4-yl)amino]cyclopropyl]benzamide

C25H33N5O — CID 118304113

IUPACN-[1-(cyclopropylmethyl)pyrazol-4-yl]-3-[(1S,2R)-2-[(1-cyclopropylpiperidin-4-yl)amino]cyclopropyl]benzamide
SMILESO=C(Nc1cnn(CC2CC2)c1)c1cccc([C@@H]2C[C@H]2NC2CCN(C3CC3)CC2)c1
InChIInChI=1S/C25H33N5O/c31-25(28-21-14-26-30(16-21)15-17-4-5-17)19-3-1-2-18(12-19)23-13-24(23)27-20-8-10-29(11-9-20)22-6-7-22/h1-3,12,14,16-17,20,22-24,27H,4-11,13,15H2,(H,28,31)/t23-,24+/m0/s1
InChIKeySJRBNYXUACHROE-BJKOFHAPSA-N
MW419.57 g/mol
LogP3.62
Rot. Bonds8

About N-[1-(cyclopropylmethyl)pyrazol-4-yl]-3-[(1S,2R)-2-[(1-cyclopropylpiperidin-4-yl)amino]cyclopropyl]benzamide

N-[1-(cyclopropylmethyl)pyrazol-4-yl]-3-[(1S,2R)-2-[(1-cyclopropylpiperidin-4-yl)amino]cyclopropyl]benzamide (PubChem CID 118304113) has the molecular formula C25H33N5O and a molecular weight of 419.57 g/mol. Its IUPAC name is N-[1-(cyclopropylmethyl)pyrazol-4-yl]-3-[(1S,2R)-2-[(1-cyclopropylpiperidin-4-yl)amino]cyclopropyl]benzamide.

Molecular Properties

Compound NameN-[1-(cyclopropylmethyl)pyrazol-4-yl]-3-[(1S,2R)-2-[(1-cyclopropylpiperidin-4-yl)amino]cyclopropyl]benzamide
PubChem CID118304113
Molecular FormulaC25H33N5O
Molecular Weight419.57 g/mol
Exact Mass419.27
IUPAC NameN-[1-(cyclopropylmethyl)pyrazol-4-yl]-3-[(1S,2R)-2-[(1-cyclopropylpiperidin-4-yl)amino]cyclopropyl]benzamide
SMILESO=C(Nc1cnn(CC2CC2)c1)c1cccc([C@@H]2C[C@H]2NC2CCN(C3CC3)CC2)c1
InChIInChI=1S/C25H33N5O/c31-25(28-21-14-26-30(16-21)15-17-4-5-17)19-3-1-2-18(12-19)23-13-24(23)27-20-8-10-29(11-9-20)22-6-7-22/h1-3,12,14,16-17,20,22-24,27H,4-11,13,15H2,(H,28,31)/t23-,24+/m0/s1
InChIKeySJRBNYXUACHROE-BJKOFHAPSA-N
XLogP3.62
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.57
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(cyclopropylmethyl)pyrazol-4-yl]-3-[(1S,2R)-2-[(1-cyclopropylpiperidin-4-yl)amino]cyclopropyl]benzamide?
The IUPAC name of N-[1-(cyclopropylmethyl)pyrazol-4-yl]-3-[(1S,2R)-2-[(1-cyclopropylpiperidin-4-yl)amino]cyclopropyl]benzamide (CID 118304113) is N-[1-(cyclopropylmethyl)pyrazol-4-yl]-3-[(1S,2R)-2-[(1-cyclopropylpiperidin-4-yl)amino]cyclopropyl]benzamide.
What is the SMILES notation for N-[1-(cyclopropylmethyl)pyrazol-4-yl]-3-[(1S,2R)-2-[(1-cyclopropylpiperidin-4-yl)amino]cyclopropyl]benzamide?
The canonical SMILES for N-[1-(cyclopropylmethyl)pyrazol-4-yl]-3-[(1S,2R)-2-[(1-cyclopropylpiperidin-4-yl)amino]cyclopropyl]benzamide is O=C(Nc1cnn(CC2CC2)c1)c1cccc([C@@H]2C[C@H]2NC2CCN(C3CC3)CC2)c1.
What is the InChIKey of N-[1-(cyclopropylmethyl)pyrazol-4-yl]-3-[(1S,2R)-2-[(1-cyclopropylpiperidin-4-yl)amino]cyclopropyl]benzamide?
The InChIKey is SJRBNYXUACHROE-BJKOFHAPSA-N. The full InChI is InChI=1S/C25H33N5O/c31-25(28-21-14-26-30(16-21)15-17-4-5-17)19-3-1-2-18(12-19)23-13-24(23)27-20-8-10-29(11-9-20)22-6-7-22/h1-3,12,14,16-17,20,22-24,27H,4-11,13,15H2,(H,28,31)/t23-,24+/m0/s1.
What are the key properties of N-[1-(cyclopropylmethyl)pyrazol-4-yl]-3-[(1S,2R)-2-[(1-cyclopropylpiperidin-4-yl)amino]cyclopropyl]benzamide?
N-[1-(cyclopropylmethyl)pyrazol-4-yl]-3-[(1S,2R)-2-[(1-cyclopropylpiperidin-4-yl)amino]cyclopropyl]benzamide has a molecular weight of 419.57 g/mol, XLogP of 3.62, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(cyclopropylmethyl)pyrazol-4-yl]-3-[(1S,2R)-2-[(1-cyclopropylpiperidin-4-yl)amino]cyclopropyl]benzamide is sourced from PubChem (CID 118304113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).