N-[1-[amino(tert-butyl)carbamoyl]cyclopropyl]-3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide

C17H20BrClN6O2 — CID 162716036

IUPACN-[1-[amino(tert-butyl)carbamoyl]cyclopropyl]-3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide
SMILESCC(C)(C)N(N)C(=O)C1(NC(=O)c2cc(Br)nn2-c2ncccc2Cl)CC1
InChIInChI=1S/C17H20BrClN6O2/c1-16(2,3)25(20)15(27)17(6-7-17)22-14(26)11-9-12(18)23-24(11)13-10(19)5-4-8-21-13/h4-5,8-9H,6-7,20H2,1-3H3,(H,22,26)
InChIKeyOKCGQONJQLMFNO-UHFFFAOYSA-N
MW455.74 g/mol
LogP2.45
Rot. Bonds4

About N-[1-[amino(tert-butyl)carbamoyl]cyclopropyl]-3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide

N-[1-[amino(tert-butyl)carbamoyl]cyclopropyl]-3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide (PubChem CID 162716036) has the molecular formula C17H20BrClN6O2 and a molecular weight of 455.74 g/mol. Its IUPAC name is N-[1-[amino(tert-butyl)carbamoyl]cyclopropyl]-3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[1-[amino(tert-butyl)carbamoyl]cyclopropyl]-3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide
PubChem CID162716036
Molecular FormulaC17H20BrClN6O2
Molecular Weight455.74 g/mol
Exact Mass454.05
IUPAC NameN-[1-[amino(tert-butyl)carbamoyl]cyclopropyl]-3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide
SMILESCC(C)(C)N(N)C(=O)C1(NC(=O)c2cc(Br)nn2-c2ncccc2Cl)CC1
InChIInChI=1S/C17H20BrClN6O2/c1-16(2,3)25(20)15(27)17(6-7-17)22-14(26)11-9-12(18)23-24(11)13-10(19)5-4-8-21-13/h4-5,8-9H,6-7,20H2,1-3H3,(H,22,26)
InChIKeyOKCGQONJQLMFNO-UHFFFAOYSA-N
XLogP2.45
TPSA106.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.74
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-bromo-1-(3-chloro-2-pyridinyl)-N-[1-(3-hydrazinyl-2,3-dioxopropanoyl)cyclopropyl]pyrazole-5-carboxamide
CID 175196750
3-bromo-1-(3-chloro-2-pyridinyl)-N-[1-[[4-(trifluoromethyl)phenyl]carbamoyl]cyclopropyl]pyrazole-5-carboxamide
CID 162716008
3-bromo-1-(3-chloro-2-pyridinyl)-N-[1-(phenylcarbamoyl)cyclohexyl]pyrazole-5-carboxamide
CID 162716013
3-bromo-1-(3-chloro-2-pyridinyl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrazole-5-carboxamide
CID 171679473
3-bromo-N-(4-chloro-2-methylphenyl)-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide
CID 141285430
3-bromo-N-(5-chloro-1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide
CID 67184068
3-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-2,6-dichloro-N-methylpyridine-4-carboxamide
CID 10141961
ethyl N-[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-3,5-dichlorophenyl]carbamate
CID 140670356
3-bromo-N-(2-carbamoyl-4,5-dimethoxyphenyl)-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide
CID 167793226
2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-3,5-dichlorobenzoyl chloride
CID 175324112
3-bromo-1-(3-chloro-2-pyridinyl)-N-[2,4-dibromo-6-(methoxycarbamoyl)phenyl]pyrazole-5-carboxamide
CID 141466648
3-bromo-1-(3-chloro-2-pyridinyl)-N-[2,4-dichloro-6-(methylcarbamoyl)phenyl]-N-ethylpyrazole-5-carboxamide
CID 155666892

Frequently Asked Questions

What is the IUPAC name of N-[1-[amino(tert-butyl)carbamoyl]cyclopropyl]-3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide?
The IUPAC name of N-[1-[amino(tert-butyl)carbamoyl]cyclopropyl]-3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide (CID 162716036) is N-[1-[amino(tert-butyl)carbamoyl]cyclopropyl]-3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide.
What is the SMILES notation for N-[1-[amino(tert-butyl)carbamoyl]cyclopropyl]-3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide?
The canonical SMILES for N-[1-[amino(tert-butyl)carbamoyl]cyclopropyl]-3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide is CC(C)(C)N(N)C(=O)C1(NC(=O)c2cc(Br)nn2-c2ncccc2Cl)CC1.
What is the InChIKey of N-[1-[amino(tert-butyl)carbamoyl]cyclopropyl]-3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide?
The InChIKey is OKCGQONJQLMFNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrClN6O2/c1-16(2,3)25(20)15(27)17(6-7-17)22-14(26)11-9-12(18)23-24(11)13-10(19)5-4-8-21-13/h4-5,8-9H,6-7,20H2,1-3H3,(H,22,26).
What are the key properties of N-[1-[amino(tert-butyl)carbamoyl]cyclopropyl]-3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide?
N-[1-[amino(tert-butyl)carbamoyl]cyclopropyl]-3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide has a molecular weight of 455.74 g/mol, XLogP of 2.45, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[amino(tert-butyl)carbamoyl]cyclopropyl]-3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide is sourced from PubChem (CID 162716036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).