3-(4-bromophenyl)-N-[1-(cyclopropylmethyl)pyrrolidin-3-yl]-1H-pyrazole-5-carboxamide

C18H21BrN4O — CID 166198634

IUPAC3-(4-bromophenyl)-N-[1-(cyclopropylmethyl)pyrrolidin-3-yl]-1H-pyrazole-5-carboxamide
SMILESO=C(NC1CCN(CC2CC2)C1)c1cc(-c2ccc(Br)cc2)n[nH]1
InChIInChI=1S/C18H21BrN4O/c19-14-5-3-13(4-6-14)16-9-17(22-21-16)18(24)20-15-7-8-23(11-15)10-12-1-2-12/h3-6,9,12,15H,1-2,7-8,10-11H2,(H,20,24)(H,21,22)
InChIKeyPKJRGDOJJXTLEM-UHFFFAOYSA-N
MW389.30 g/mol
LogP3.05
Rot. Bonds5

About 3-(4-bromophenyl)-N-[1-(cyclopropylmethyl)pyrrolidin-3-yl]-1H-pyrazole-5-carboxamide

3-(4-bromophenyl)-N-[1-(cyclopropylmethyl)pyrrolidin-3-yl]-1H-pyrazole-5-carboxamide (PubChem CID 166198634) has the molecular formula C18H21BrN4O and a molecular weight of 389.30 g/mol. Its IUPAC name is 3-(4-bromophenyl)-N-[1-(cyclopropylmethyl)pyrrolidin-3-yl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(4-bromophenyl)-N-[1-(cyclopropylmethyl)pyrrolidin-3-yl]-1H-pyrazole-5-carboxamide
PubChem CID166198634
Molecular FormulaC18H21BrN4O
Molecular Weight389.30 g/mol
Exact Mass388.09
IUPAC Name3-(4-bromophenyl)-N-[1-(cyclopropylmethyl)pyrrolidin-3-yl]-1H-pyrazole-5-carboxamide
SMILESO=C(NC1CCN(CC2CC2)C1)c1cc(-c2ccc(Br)cc2)n[nH]1
InChIInChI=1S/C18H21BrN4O/c19-14-5-3-13(4-6-14)16-9-17(22-21-16)18(24)20-15-7-8-23(11-15)10-12-1-2-12/h3-6,9,12,15H,1-2,7-8,10-11H2,(H,20,24)(H,21,22)
InChIKeyPKJRGDOJJXTLEM-UHFFFAOYSA-N
XLogP3.05
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.30
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-N-[1-(cyclopropylmethyl)pyrrolidin-3-yl]-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-(4-bromophenyl)-N-[1-(cyclopropylmethyl)pyrrolidin-3-yl]-1H-pyrazole-5-carboxamide (CID 166198634) is 3-(4-bromophenyl)-N-[1-(cyclopropylmethyl)pyrrolidin-3-yl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-(4-bromophenyl)-N-[1-(cyclopropylmethyl)pyrrolidin-3-yl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-(4-bromophenyl)-N-[1-(cyclopropylmethyl)pyrrolidin-3-yl]-1H-pyrazole-5-carboxamide is O=C(NC1CCN(CC2CC2)C1)c1cc(-c2ccc(Br)cc2)n[nH]1.
What is the InChIKey of 3-(4-bromophenyl)-N-[1-(cyclopropylmethyl)pyrrolidin-3-yl]-1H-pyrazole-5-carboxamide?
The InChIKey is PKJRGDOJJXTLEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN4O/c19-14-5-3-13(4-6-14)16-9-17(22-21-16)18(24)20-15-7-8-23(11-15)10-12-1-2-12/h3-6,9,12,15H,1-2,7-8,10-11H2,(H,20,24)(H,21,22).
What are the key properties of 3-(4-bromophenyl)-N-[1-(cyclopropylmethyl)pyrrolidin-3-yl]-1H-pyrazole-5-carboxamide?
3-(4-bromophenyl)-N-[1-(cyclopropylmethyl)pyrrolidin-3-yl]-1H-pyrazole-5-carboxamide has a molecular weight of 389.30 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-N-[1-(cyclopropylmethyl)pyrrolidin-3-yl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 166198634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).