N-[3-(4-bromopyrazol-1-yl)propyl]-1-methyl-4-nitropyrazole-3-carboxamide

C11H13BrN6O3 — CID 4769951

IUPACN-[3-(4-bromopyrazol-1-yl)propyl]-1-methyl-4-nitropyrazole-3-carboxamide
SMILESCn1cc([N+](=O)[O-])c(C(=O)NCCCn2cc(Br)cn2)n1
InChIInChI=1S/C11H13BrN6O3/c1-16-7-9(18(20)21)10(15-16)11(19)13-3-2-4-17-6-8(12)5-14-17/h5-7H,2-4H2,1H3,(H,13,19)
InChIKeyRYPHZDFINSQNBR-UHFFFAOYSA-N
MW357.17 g/mol
LogP1.11
Rot. Bonds6

About N-[3-(4-bromopyrazol-1-yl)propyl]-1-methyl-4-nitropyrazole-3-carboxamide

N-[3-(4-bromopyrazol-1-yl)propyl]-1-methyl-4-nitropyrazole-3-carboxamide (PubChem CID 4769951) has the molecular formula C11H13BrN6O3 and a molecular weight of 357.17 g/mol. Its IUPAC name is N-[3-(4-bromopyrazol-1-yl)propyl]-1-methyl-4-nitropyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[3-(4-bromopyrazol-1-yl)propyl]-1-methyl-4-nitropyrazole-3-carboxamide
PubChem CID4769951
Molecular FormulaC11H13BrN6O3
Molecular Weight357.17 g/mol
Exact Mass356.02
IUPAC NameN-[3-(4-bromopyrazol-1-yl)propyl]-1-methyl-4-nitropyrazole-3-carboxamide
SMILESCn1cc([N+](=O)[O-])c(C(=O)NCCCn2cc(Br)cn2)n1
InChIInChI=1S/C11H13BrN6O3/c1-16-7-9(18(20)21)10(15-16)11(19)13-3-2-4-17-6-8(12)5-14-17/h5-7H,2-4H2,1H3,(H,13,19)
InChIKeyRYPHZDFINSQNBR-UHFFFAOYSA-N
XLogP1.11
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.17
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-butyl-1-methyl-4-nitropyrazole-3-carboxamide
CID 3945848
1-methyl-4-nitro-N-octadecylpyrazole-3-carboxamide
CID 19263859
1-methyl-4-nitro-N-propylpyrazole-3-carboxamide
CID 4592977
2-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]acetic acid
CID 1204533
2-(4-bromopyrazol-1-yl)-N-[3-(4-bromopyrazol-1-yl)propyl]acetamide
CID 19297618
1-[3-(4-bromopyrazol-1-yl)propyl]-3-butylurea
CID 19334000
N-[3-(4-bromopyrazol-1-yl)propyl]-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide
CID 19297459
N-[3-(4-bromopyrazol-1-yl)propyl]-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19297612
N-(5-bromo-2-pyridinyl)-1-methyl-4-nitropyrazole-3-carboxamide
CID 844632
N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-1-methyl-4-nitropyrazole-3-carboxamide
CID 19263842
1-methyl-4-nitro-N-propan-2-ylpyrazole-3-carboxamide
CID 19263922
N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-1-methyl-4-nitropyrazole-3-carboxamide
CID 1223643

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-bromopyrazol-1-yl)propyl]-1-methyl-4-nitropyrazole-3-carboxamide?
The IUPAC name of N-[3-(4-bromopyrazol-1-yl)propyl]-1-methyl-4-nitropyrazole-3-carboxamide (CID 4769951) is N-[3-(4-bromopyrazol-1-yl)propyl]-1-methyl-4-nitropyrazole-3-carboxamide.
What is the SMILES notation for N-[3-(4-bromopyrazol-1-yl)propyl]-1-methyl-4-nitropyrazole-3-carboxamide?
The canonical SMILES for N-[3-(4-bromopyrazol-1-yl)propyl]-1-methyl-4-nitropyrazole-3-carboxamide is Cn1cc([N+](=O)[O-])c(C(=O)NCCCn2cc(Br)cn2)n1.
What is the InChIKey of N-[3-(4-bromopyrazol-1-yl)propyl]-1-methyl-4-nitropyrazole-3-carboxamide?
The InChIKey is RYPHZDFINSQNBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN6O3/c1-16-7-9(18(20)21)10(15-16)11(19)13-3-2-4-17-6-8(12)5-14-17/h5-7H,2-4H2,1H3,(H,13,19).
What are the key properties of N-[3-(4-bromopyrazol-1-yl)propyl]-1-methyl-4-nitropyrazole-3-carboxamide?
N-[3-(4-bromopyrazol-1-yl)propyl]-1-methyl-4-nitropyrazole-3-carboxamide has a molecular weight of 357.17 g/mol, XLogP of 1.11, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-bromopyrazol-1-yl)propyl]-1-methyl-4-nitropyrazole-3-carboxamide is sourced from PubChem (CID 4769951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).