3-bromo-N-[4-chloro-2-methyl-6-[(E)-3-oxo-3-(propan-2-ylamino)prop-1-enyl]phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide

C22H20BrCl2N5O2 — CID 175484514

IUPAC3-bromo-N-[4-chloro-2-methyl-6-[(E)-3-oxo-3-(propan-2-ylamino)prop-1-enyl]phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide
SMILESCc1cc(Cl)cc(/C=C/C(=O)NC(C)C)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl
InChIInChI=1S/C22H20BrCl2N5O2/c1-12(2)27-19(31)7-6-14-10-15(24)9-13(3)20(14)28-22(32)17-11-18(23)29-30(17)21-16(25)5-4-8-26-21/h4-12H,1-3H3,(H,27,31)(H,28,32)/b7-6+
InChIKeyNCVIFNLHNCWTGW-VOTSOKGWSA-N
MW537.25 g/mol
LogP5.44
Rot. Bonds6

About 3-bromo-N-[4-chloro-2-methyl-6-[(E)-3-oxo-3-(propan-2-ylamino)prop-1-enyl]phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide

3-bromo-N-[4-chloro-2-methyl-6-[(E)-3-oxo-3-(propan-2-ylamino)prop-1-enyl]phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide (PubChem CID 175484514) has the molecular formula C22H20BrCl2N5O2 and a molecular weight of 537.25 g/mol. Its IUPAC name is 3-bromo-N-[4-chloro-2-methyl-6-[(E)-3-oxo-3-(propan-2-ylamino)prop-1-enyl]phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-bromo-N-[4-chloro-2-methyl-6-[(E)-3-oxo-3-(propan-2-ylamino)prop-1-enyl]phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide
PubChem CID175484514
Molecular FormulaC22H20BrCl2N5O2
Molecular Weight537.25 g/mol
Exact Mass535.02
IUPAC Name3-bromo-N-[4-chloro-2-methyl-6-[(E)-3-oxo-3-(propan-2-ylamino)prop-1-enyl]phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide
SMILESCc1cc(Cl)cc(/C=C/C(=O)NC(C)C)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl
InChIInChI=1S/C22H20BrCl2N5O2/c1-12(2)27-19(31)7-6-14-10-15(24)9-13(3)20(14)28-22(32)17-11-18(23)29-30(17)21-16(25)5-4-8-26-21/h4-12H,1-3H3,(H,27,31)(H,28,32)/b7-6+
InChIKeyNCVIFNLHNCWTGW-VOTSOKGWSA-N
XLogP5.44
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.25
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[4-chloro-2-methyl-6-[(E)-3-oxo-3-(propan-2-ylamino)prop-1-enyl]phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide?
The IUPAC name of 3-bromo-N-[4-chloro-2-methyl-6-[(E)-3-oxo-3-(propan-2-ylamino)prop-1-enyl]phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide (CID 175484514) is 3-bromo-N-[4-chloro-2-methyl-6-[(E)-3-oxo-3-(propan-2-ylamino)prop-1-enyl]phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide.
What is the SMILES notation for 3-bromo-N-[4-chloro-2-methyl-6-[(E)-3-oxo-3-(propan-2-ylamino)prop-1-enyl]phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide?
The canonical SMILES for 3-bromo-N-[4-chloro-2-methyl-6-[(E)-3-oxo-3-(propan-2-ylamino)prop-1-enyl]phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide is Cc1cc(Cl)cc(/C=C/C(=O)NC(C)C)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl.
What is the InChIKey of 3-bromo-N-[4-chloro-2-methyl-6-[(E)-3-oxo-3-(propan-2-ylamino)prop-1-enyl]phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide?
The InChIKey is NCVIFNLHNCWTGW-VOTSOKGWSA-N. The full InChI is InChI=1S/C22H20BrCl2N5O2/c1-12(2)27-19(31)7-6-14-10-15(24)9-13(3)20(14)28-22(32)17-11-18(23)29-30(17)21-16(25)5-4-8-26-21/h4-12H,1-3H3,(H,27,31)(H,28,32)/b7-6+.
What are the key properties of 3-bromo-N-[4-chloro-2-methyl-6-[(E)-3-oxo-3-(propan-2-ylamino)prop-1-enyl]phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide?
3-bromo-N-[4-chloro-2-methyl-6-[(E)-3-oxo-3-(propan-2-ylamino)prop-1-enyl]phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide has a molecular weight of 537.25 g/mol, XLogP of 5.44, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[4-chloro-2-methyl-6-[(E)-3-oxo-3-(propan-2-ylamino)prop-1-enyl]phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide is sourced from PubChem (CID 175484514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).