1-[(4-bromophenyl)carbamoylamino]-N-(1,3-dimethylpyrazol-4-yl)cyclopentane-1-carboxamide

C18H22BrN5O2 — CID 162663817

IUPAC1-[(4-bromophenyl)carbamoylamino]-N-(1,3-dimethylpyrazol-4-yl)cyclopentane-1-carboxamide
SMILESCc1nn(C)cc1NC(=O)C1(NC(=O)Nc2ccc(Br)cc2)CCCC1
InChIInChI=1S/C18H22BrN5O2/c1-12-15(11-24(2)23-12)21-16(25)18(9-3-4-10-18)22-17(26)20-14-7-5-13(19)6-8-14/h5-8,11H,3-4,9-10H2,1-2H3,(H,21,25)(H2,20,22,26)
InChIKeyXHNPNLAVXLTWBN-UHFFFAOYSA-N
MW420.31 g/mol
LogP3.56
Rot. Bonds4

About 1-[(4-bromophenyl)carbamoylamino]-N-(1,3-dimethylpyrazol-4-yl)cyclopentane-1-carboxamide

1-[(4-bromophenyl)carbamoylamino]-N-(1,3-dimethylpyrazol-4-yl)cyclopentane-1-carboxamide (PubChem CID 162663817) has the molecular formula C18H22BrN5O2 and a molecular weight of 420.31 g/mol. Its IUPAC name is 1-[(4-bromophenyl)carbamoylamino]-N-(1,3-dimethylpyrazol-4-yl)cyclopentane-1-carboxamide.

Molecular Properties

Compound Name1-[(4-bromophenyl)carbamoylamino]-N-(1,3-dimethylpyrazol-4-yl)cyclopentane-1-carboxamide
PubChem CID162663817
Molecular FormulaC18H22BrN5O2
Molecular Weight420.31 g/mol
Exact Mass419.10
IUPAC Name1-[(4-bromophenyl)carbamoylamino]-N-(1,3-dimethylpyrazol-4-yl)cyclopentane-1-carboxamide
SMILESCc1nn(C)cc1NC(=O)C1(NC(=O)Nc2ccc(Br)cc2)CCCC1
InChIInChI=1S/C18H22BrN5O2/c1-12-15(11-24(2)23-12)21-16(25)18(9-3-4-10-18)22-17(26)20-14-7-5-13(19)6-8-14/h5-8,11H,3-4,9-10H2,1-2H3,(H,21,25)(H2,20,22,26)
InChIKeyXHNPNLAVXLTWBN-UHFFFAOYSA-N
XLogP3.56
TPSA88.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.31
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)carbamoylamino]-N-(1,3-dimethylpyrazol-4-yl)cyclopentane-1-carboxamide?
The IUPAC name of 1-[(4-bromophenyl)carbamoylamino]-N-(1,3-dimethylpyrazol-4-yl)cyclopentane-1-carboxamide (CID 162663817) is 1-[(4-bromophenyl)carbamoylamino]-N-(1,3-dimethylpyrazol-4-yl)cyclopentane-1-carboxamide.
What is the SMILES notation for 1-[(4-bromophenyl)carbamoylamino]-N-(1,3-dimethylpyrazol-4-yl)cyclopentane-1-carboxamide?
The canonical SMILES for 1-[(4-bromophenyl)carbamoylamino]-N-(1,3-dimethylpyrazol-4-yl)cyclopentane-1-carboxamide is Cc1nn(C)cc1NC(=O)C1(NC(=O)Nc2ccc(Br)cc2)CCCC1.
What is the InChIKey of 1-[(4-bromophenyl)carbamoylamino]-N-(1,3-dimethylpyrazol-4-yl)cyclopentane-1-carboxamide?
The InChIKey is XHNPNLAVXLTWBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrN5O2/c1-12-15(11-24(2)23-12)21-16(25)18(9-3-4-10-18)22-17(26)20-14-7-5-13(19)6-8-14/h5-8,11H,3-4,9-10H2,1-2H3,(H,21,25)(H2,20,22,26).
What are the key properties of 1-[(4-bromophenyl)carbamoylamino]-N-(1,3-dimethylpyrazol-4-yl)cyclopentane-1-carboxamide?
1-[(4-bromophenyl)carbamoylamino]-N-(1,3-dimethylpyrazol-4-yl)cyclopentane-1-carboxamide has a molecular weight of 420.31 g/mol, XLogP of 3.56, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)carbamoylamino]-N-(1,3-dimethylpyrazol-4-yl)cyclopentane-1-carboxamide is sourced from PubChem (CID 162663817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).