2-bromo-N-[1-[2-(cyclopropylamino)-2-oxoethyl]pyrazol-4-yl]-3-methylbutanamide

C13H19BrN4O2 — CID 60933891

IUPAC2-bromo-N-[1-[2-(cyclopropylamino)-2-oxoethyl]pyrazol-4-yl]-3-methylbutanamide
SMILESCC(C)C(Br)C(=O)Nc1cnn(CC(=O)NC2CC2)c1
InChIInChI=1S/C13H19BrN4O2/c1-8(2)12(14)13(20)17-10-5-15-18(6-10)7-11(19)16-9-3-4-9/h5-6,8-9,12H,3-4,7H2,1-2H3,(H,16,19)(H,17,20)
InChIKeyWPMIEKMJZMHZMK-UHFFFAOYSA-N
MW343.23 g/mol
LogP1.52
Rot. Bonds6

About 2-bromo-N-[1-[2-(cyclopropylamino)-2-oxoethyl]pyrazol-4-yl]-3-methylbutanamide

2-bromo-N-[1-[2-(cyclopropylamino)-2-oxoethyl]pyrazol-4-yl]-3-methylbutanamide (PubChem CID 60933891) has the molecular formula C13H19BrN4O2 and a molecular weight of 343.23 g/mol. Its IUPAC name is 2-bromo-N-[1-[2-(cyclopropylamino)-2-oxoethyl]pyrazol-4-yl]-3-methylbutanamide.

Molecular Properties

Compound Name2-bromo-N-[1-[2-(cyclopropylamino)-2-oxoethyl]pyrazol-4-yl]-3-methylbutanamide
PubChem CID60933891
Molecular FormulaC13H19BrN4O2
Molecular Weight343.23 g/mol
Exact Mass342.07
IUPAC Name2-bromo-N-[1-[2-(cyclopropylamino)-2-oxoethyl]pyrazol-4-yl]-3-methylbutanamide
SMILESCC(C)C(Br)C(=O)Nc1cnn(CC(=O)NC2CC2)c1
InChIInChI=1S/C13H19BrN4O2/c1-8(2)12(14)13(20)17-10-5-15-18(6-10)7-11(19)16-9-3-4-9/h5-6,8-9,12H,3-4,7H2,1-2H3,(H,16,19)(H,17,20)
InChIKeyWPMIEKMJZMHZMK-UHFFFAOYSA-N
XLogP1.52
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.23
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-cyclopropyl-2-[4-(propan-2-ylamino)pyrazol-1-yl]acetamide
CID 60931819
N-[1-[2-(cyclopentylamino)-2-oxoethyl]pyrazol-4-yl]-2-ethylbutanamide
CID 49054716
2-amino-N-[1-[2-(cyclopropylamino)-2-oxoethyl]pyrazol-4-yl]-4-methoxybutanamide
CID 62472501
(2S)-2-(4-chlorophenoxy)-N-[1-[2-(cyclopropylamino)-2-oxoethyl]pyrazol-4-yl]propanamide
CID 155950480
4-chloro-N-[1-[2-(cyclopropylamino)-2-oxoethyl]pyrazol-4-yl]butanamide
CID 63307715
(2S)-2-(3-chlorophenoxy)-N-[1-[2-(cyclopropylamino)-2-oxoethyl]pyrazol-4-yl]propanamide
CID 52503874
N-[1-[2-(cyclopropylamino)-2-oxoethyl]pyrazol-4-yl]-3-(ethylamino)propanamide
CID 62836061
2-amino-N-[1-[2-(cyclopropylamino)-2-oxoethyl]pyrazol-4-yl]cyclopropane-1-carboxamide
CID 55035959
N-(1-benzylpyrazol-4-yl)-2-bromo-3-methylbutanamide
CID 60934374
N-cyclopropyl-2-[4-(1-ethoxypropan-2-ylamino)pyrazol-1-yl]acetamide
CID 115997520
N-cyclopropyl-2-[4-(5-methylheptan-3-ylamino)pyrazol-1-yl]acetamide
CID 60931941
N-cyclopropyl-2-[4-(hexan-3-ylamino)pyrazol-1-yl]acetamide
CID 103960972

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[1-[2-(cyclopropylamino)-2-oxoethyl]pyrazol-4-yl]-3-methylbutanamide?
The IUPAC name of 2-bromo-N-[1-[2-(cyclopropylamino)-2-oxoethyl]pyrazol-4-yl]-3-methylbutanamide (CID 60933891) is 2-bromo-N-[1-[2-(cyclopropylamino)-2-oxoethyl]pyrazol-4-yl]-3-methylbutanamide.
What is the SMILES notation for 2-bromo-N-[1-[2-(cyclopropylamino)-2-oxoethyl]pyrazol-4-yl]-3-methylbutanamide?
The canonical SMILES for 2-bromo-N-[1-[2-(cyclopropylamino)-2-oxoethyl]pyrazol-4-yl]-3-methylbutanamide is CC(C)C(Br)C(=O)Nc1cnn(CC(=O)NC2CC2)c1.
What is the InChIKey of 2-bromo-N-[1-[2-(cyclopropylamino)-2-oxoethyl]pyrazol-4-yl]-3-methylbutanamide?
The InChIKey is WPMIEKMJZMHZMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN4O2/c1-8(2)12(14)13(20)17-10-5-15-18(6-10)7-11(19)16-9-3-4-9/h5-6,8-9,12H,3-4,7H2,1-2H3,(H,16,19)(H,17,20).
What are the key properties of 2-bromo-N-[1-[2-(cyclopropylamino)-2-oxoethyl]pyrazol-4-yl]-3-methylbutanamide?
2-bromo-N-[1-[2-(cyclopropylamino)-2-oxoethyl]pyrazol-4-yl]-3-methylbutanamide has a molecular weight of 343.23 g/mol, XLogP of 1.52, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[1-[2-(cyclopropylamino)-2-oxoethyl]pyrazol-4-yl]-3-methylbutanamide is sourced from PubChem (CID 60933891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).