4-bromo-1-(cyclopropylmethyl)pyrazole-3-carbonitrile;2-chloropyridine-3-carbaldehyde;4-[(2-chloro-3-pyridinyl)-hydroxymethyl]-1-(cyclopropylmethyl)pyrazole-3-carbonitrile

C28H25BrCl2N8O2 — CID 165062990

IUPAC4-bromo-1-(cyclopropylmethyl)pyrazole-3-carbonitrile;2-chloropyridine-3-carbaldehyde;4-[(2-chloro-3-pyridinyl)-hydroxymethyl]-1-(cyclopropylmethyl)pyrazole-3-carbonitrile
SMILESN#Cc1nn(CC2CC2)cc1Br.N#Cc1nn(CC2CC2)cc1C(O)c1cccnc1Cl.O=Cc1cccnc1Cl
InChIInChI=1S/C14H13ClN4O.C8H8BrN3.C6H4ClNO/c15-14-10(2-1-5-17-14)13(20)11-8-19(7-9-3-4-9)18-12(11)6-16;9-7-5-12(4-6-1-2-6)11-8(7)3-10;7-6-5(4-9)2-1-3-8-6/h1-2,5,8-9,13,20H,3-4,7H2;5-6H,1-2,4H2;1-4H
InChIKeyRMWURBGRLSSGHY-UHFFFAOYSA-N
MW656.37 g/mol
LogP5.77
Rot. Bonds7

About 4-bromo-1-(cyclopropylmethyl)pyrazole-3-carbonitrile;2-chloropyridine-3-carbaldehyde;4-[(2-chloro-3-pyridinyl)-hydroxymethyl]-1-(cyclopropylmethyl)pyrazole-3-carbonitrile

4-bromo-1-(cyclopropylmethyl)pyrazole-3-carbonitrile;2-chloropyridine-3-carbaldehyde;4-[(2-chloro-3-pyridinyl)-hydroxymethyl]-1-(cyclopropylmethyl)pyrazole-3-carbonitrile (PubChem CID 165062990) has the molecular formula C28H25BrCl2N8O2 and a molecular weight of 656.37 g/mol. Its IUPAC name is 4-bromo-1-(cyclopropylmethyl)pyrazole-3-carbonitrile;2-chloropyridine-3-carbaldehyde;4-[(2-chloro-3-pyridinyl)-hydroxymethyl]-1-(cyclopropylmethyl)pyrazole-3-carbonitrile.

Molecular Properties

Compound Name4-bromo-1-(cyclopropylmethyl)pyrazole-3-carbonitrile;2-chloropyridine-3-carbaldehyde;4-[(2-chloro-3-pyridinyl)-hydroxymethyl]-1-(cyclopropylmethyl)pyrazole-3-carbonitrile
PubChem CID165062990
Molecular FormulaC28H25BrCl2N8O2
Molecular Weight656.37 g/mol
Exact Mass654.07
IUPAC Name4-bromo-1-(cyclopropylmethyl)pyrazole-3-carbonitrile;2-chloropyridine-3-carbaldehyde;4-[(2-chloro-3-pyridinyl)-hydroxymethyl]-1-(cyclopropylmethyl)pyrazole-3-carbonitrile
SMILESN#Cc1nn(CC2CC2)cc1Br.N#Cc1nn(CC2CC2)cc1C(O)c1cccnc1Cl.O=Cc1cccnc1Cl
InChIInChI=1S/C14H13ClN4O.C8H8BrN3.C6H4ClNO/c15-14-10(2-1-5-17-14)13(20)11-8-19(7-9-3-4-9)18-12(11)6-16;9-7-5-12(4-6-1-2-6)11-8(7)3-10;7-6-5(4-9)2-1-3-8-6/h1-2,5,8-9,13,20H,3-4,7H2;5-6H,1-2,4H2;1-4H
InChIKeyRMWURBGRLSSGHY-UHFFFAOYSA-N
XLogP5.77
TPSA146.30 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.37
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 4-bromo-1-(cyclopropylmethyl)pyrazole-3-carbonitrile;2-chloropyridine-3-carbaldehyde;4-[(2-chloro-3-pyridinyl)-hydroxymethyl]-1-(cyclopropylmethyl)pyrazole-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Chloro-3-iodopyridine;(2-chloro-3-pyridinyl)-[1-(cyclopropylmethyl)pyrazol-4-yl]methanol;1-(cyclopropylmethyl)pyrazole-4-carbaldehyde
CID 164950197
3-Bromo-1-methylpyrazole-5-carbonitrile;4-chloropyridine-3-carbaldehyde;3-[(4-chloro-3-pyridinyl)-hydroxymethyl]-1-methylpyrazole-5-carbonitrile
CID 165048136
2-Chloropyridine-3-carbaldehyde;(2-chloro-3-pyridinyl)-[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]methanol;1-(cyclopropylmethyl)-4-iodo-3-methylpyrazole
CID 165067590

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(cyclopropylmethyl)pyrazole-3-carbonitrile;2-chloropyridine-3-carbaldehyde;4-[(2-chloro-3-pyridinyl)-hydroxymethyl]-1-(cyclopropylmethyl)pyrazole-3-carbonitrile?
The IUPAC name of 4-bromo-1-(cyclopropylmethyl)pyrazole-3-carbonitrile;2-chloropyridine-3-carbaldehyde;4-[(2-chloro-3-pyridinyl)-hydroxymethyl]-1-(cyclopropylmethyl)pyrazole-3-carbonitrile (CID 165062990) is 4-bromo-1-(cyclopropylmethyl)pyrazole-3-carbonitrile;2-chloropyridine-3-carbaldehyde;4-[(2-chloro-3-pyridinyl)-hydroxymethyl]-1-(cyclopropylmethyl)pyrazole-3-carbonitrile.
What is the SMILES notation for 4-bromo-1-(cyclopropylmethyl)pyrazole-3-carbonitrile;2-chloropyridine-3-carbaldehyde;4-[(2-chloro-3-pyridinyl)-hydroxymethyl]-1-(cyclopropylmethyl)pyrazole-3-carbonitrile?
The canonical SMILES for 4-bromo-1-(cyclopropylmethyl)pyrazole-3-carbonitrile;2-chloropyridine-3-carbaldehyde;4-[(2-chloro-3-pyridinyl)-hydroxymethyl]-1-(cyclopropylmethyl)pyrazole-3-carbonitrile is N#Cc1nn(CC2CC2)cc1Br.N#Cc1nn(CC2CC2)cc1C(O)c1cccnc1Cl.O=Cc1cccnc1Cl.
What is the InChIKey of 4-bromo-1-(cyclopropylmethyl)pyrazole-3-carbonitrile;2-chloropyridine-3-carbaldehyde;4-[(2-chloro-3-pyridinyl)-hydroxymethyl]-1-(cyclopropylmethyl)pyrazole-3-carbonitrile?
The InChIKey is RMWURBGRLSSGHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN4O.C8H8BrN3.C6H4ClNO/c15-14-10(2-1-5-17-14)13(20)11-8-19(7-9-3-4-9)18-12(11)6-16;9-7-5-12(4-6-1-2-6)11-8(7)3-10;7-6-5(4-9)2-1-3-8-6/h1-2,5,8-9,13,20H,3-4,7H2;5-6H,1-2,4H2;1-4H.
What are the key properties of 4-bromo-1-(cyclopropylmethyl)pyrazole-3-carbonitrile;2-chloropyridine-3-carbaldehyde;4-[(2-chloro-3-pyridinyl)-hydroxymethyl]-1-(cyclopropylmethyl)pyrazole-3-carbonitrile?
4-bromo-1-(cyclopropylmethyl)pyrazole-3-carbonitrile;2-chloropyridine-3-carbaldehyde;4-[(2-chloro-3-pyridinyl)-hydroxymethyl]-1-(cyclopropylmethyl)pyrazole-3-carbonitrile has a molecular weight of 656.37 g/mol, XLogP of 5.77, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(cyclopropylmethyl)pyrazole-3-carbonitrile;2-chloropyridine-3-carbaldehyde;4-[(2-chloro-3-pyridinyl)-hydroxymethyl]-1-(cyclopropylmethyl)pyrazole-3-carbonitrile is sourced from PubChem (CID 165062990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).