4-bromo-5-[(2-chlorobenzoyl)amino]-1-methyl-N-[(3R)-2-oxoazepan-3-yl]pyrazole-3-carboxamide

C18H19BrClN5O3 — CID 58770197

IUPAC4-bromo-5-[(2-chlorobenzoyl)amino]-1-methyl-N-[(3R)-2-oxoazepan-3-yl]pyrazole-3-carboxamide
SMILESCn1nc(C(=O)N[C@@H]2CCCCNC2=O)c(Br)c1NC(=O)c1ccccc1Cl
InChIInChI=1S/C18H19BrClN5O3/c1-25-15(23-16(26)10-6-2-3-7-11(10)20)13(19)14(24-25)18(28)22-12-8-4-5-9-21-17(12)27/h2-3,6-7,12H,4-5,8-9H2,1H3,(H,21,27)(H,22,28)(H,23,26)/t12-/m1/s1
InChIKeySVIGSICMWHWTKF-GFCCVEGCSA-N
MW468.74 g/mol
LogP2.49
Rot. Bonds4

About 4-bromo-5-[(2-chlorobenzoyl)amino]-1-methyl-N-[(3R)-2-oxoazepan-3-yl]pyrazole-3-carboxamide

4-bromo-5-[(2-chlorobenzoyl)amino]-1-methyl-N-[(3R)-2-oxoazepan-3-yl]pyrazole-3-carboxamide (PubChem CID 58770197) has the molecular formula C18H19BrClN5O3 and a molecular weight of 468.74 g/mol. Its IUPAC name is 4-bromo-5-[(2-chlorobenzoyl)amino]-1-methyl-N-[(3R)-2-oxoazepan-3-yl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-bromo-5-[(2-chlorobenzoyl)amino]-1-methyl-N-[(3R)-2-oxoazepan-3-yl]pyrazole-3-carboxamide
PubChem CID58770197
Molecular FormulaC18H19BrClN5O3
Molecular Weight468.74 g/mol
Exact Mass467.04
IUPAC Name4-bromo-5-[(2-chlorobenzoyl)amino]-1-methyl-N-[(3R)-2-oxoazepan-3-yl]pyrazole-3-carboxamide
SMILESCn1nc(C(=O)N[C@@H]2CCCCNC2=O)c(Br)c1NC(=O)c1ccccc1Cl
InChIInChI=1S/C18H19BrClN5O3/c1-25-15(23-16(26)10-6-2-3-7-11(10)20)13(19)14(24-25)18(28)22-12-8-4-5-9-21-17(12)27/h2-3,6-7,12H,4-5,8-9H2,1H3,(H,21,27)(H,22,28)(H,23,26)/t12-/m1/s1
InChIKeySVIGSICMWHWTKF-GFCCVEGCSA-N
XLogP2.49
TPSA105.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.74
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[(2-chlorobenzoyl)amino]-1-methyl-N-[(3R)-2-oxoazepan-3-yl]pyrazole-3-carboxamide?
The IUPAC name of 4-bromo-5-[(2-chlorobenzoyl)amino]-1-methyl-N-[(3R)-2-oxoazepan-3-yl]pyrazole-3-carboxamide (CID 58770197) is 4-bromo-5-[(2-chlorobenzoyl)amino]-1-methyl-N-[(3R)-2-oxoazepan-3-yl]pyrazole-3-carboxamide.
What is the SMILES notation for 4-bromo-5-[(2-chlorobenzoyl)amino]-1-methyl-N-[(3R)-2-oxoazepan-3-yl]pyrazole-3-carboxamide?
The canonical SMILES for 4-bromo-5-[(2-chlorobenzoyl)amino]-1-methyl-N-[(3R)-2-oxoazepan-3-yl]pyrazole-3-carboxamide is Cn1nc(C(=O)N[C@@H]2CCCCNC2=O)c(Br)c1NC(=O)c1ccccc1Cl.
What is the InChIKey of 4-bromo-5-[(2-chlorobenzoyl)amino]-1-methyl-N-[(3R)-2-oxoazepan-3-yl]pyrazole-3-carboxamide?
The InChIKey is SVIGSICMWHWTKF-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H19BrClN5O3/c1-25-15(23-16(26)10-6-2-3-7-11(10)20)13(19)14(24-25)18(28)22-12-8-4-5-9-21-17(12)27/h2-3,6-7,12H,4-5,8-9H2,1H3,(H,21,27)(H,22,28)(H,23,26)/t12-/m1/s1.
What are the key properties of 4-bromo-5-[(2-chlorobenzoyl)amino]-1-methyl-N-[(3R)-2-oxoazepan-3-yl]pyrazole-3-carboxamide?
4-bromo-5-[(2-chlorobenzoyl)amino]-1-methyl-N-[(3R)-2-oxoazepan-3-yl]pyrazole-3-carboxamide has a molecular weight of 468.74 g/mol, XLogP of 2.49, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[(2-chlorobenzoyl)amino]-1-methyl-N-[(3R)-2-oxoazepan-3-yl]pyrazole-3-carboxamide is sourced from PubChem (CID 58770197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).