N-[[1-[(4-chloro-2-nitrophenyl)methyl]pyrazol-4-yl]methyl]propan-1-amine

C14H17ClN4O2 — CID 62731938

IUPACN-[[1-[(4-chloro-2-nitrophenyl)methyl]pyrazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cnn(Cc2ccc(Cl)cc2[N+](=O)[O-])c1
InChIInChI=1S/C14H17ClN4O2/c1-2-5-16-7-11-8-17-18(9-11)10-12-3-4-13(15)6-14(12)19(20)21/h3-4,6,8-9,16H,2,5,7,10H2,1H3
InChIKeyOACFSLAJLYLESJ-UHFFFAOYSA-N
MW308.77 g/mol
LogP2.99
Rot. Bonds7

About N-[[1-[(4-chloro-2-nitrophenyl)methyl]pyrazol-4-yl]methyl]propan-1-amine

N-[[1-[(4-chloro-2-nitrophenyl)methyl]pyrazol-4-yl]methyl]propan-1-amine (PubChem CID 62731938) has the molecular formula C14H17ClN4O2 and a molecular weight of 308.77 g/mol. Its IUPAC name is N-[[1-[(4-chloro-2-nitrophenyl)methyl]pyrazol-4-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[1-[(4-chloro-2-nitrophenyl)methyl]pyrazol-4-yl]methyl]propan-1-amine
PubChem CID62731938
Molecular FormulaC14H17ClN4O2
Molecular Weight308.77 g/mol
Exact Mass308.10
IUPAC NameN-[[1-[(4-chloro-2-nitrophenyl)methyl]pyrazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cnn(Cc2ccc(Cl)cc2[N+](=O)[O-])c1
InChIInChI=1S/C14H17ClN4O2/c1-2-5-16-7-11-8-17-18(9-11)10-12-3-4-13(15)6-14(12)19(20)21/h3-4,6,8-9,16H,2,5,7,10H2,1H3
InChIKeyOACFSLAJLYLESJ-UHFFFAOYSA-N
XLogP2.99
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.77
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[[1-[(2-chloro-4-nitrophenyl)methyl]pyrazol-4-yl]methyl]propan-1-amine
CID 62730307
N-[[1-[(4-chloro-2-nitrophenyl)methyl]imidazol-4-yl]methyl]propan-1-amine
CID 106719100
N-[[1-[(2-fluoro-3-nitrophenyl)methyl]pyrazol-4-yl]methyl]ethanamine
CID 107353549
N-[[1-[(2-bromo-4-fluorophenyl)methyl]pyrazol-4-yl]methyl]propan-1-amine
CID 62729753
N-[[1-[(2-methylphenyl)methyl]pyrazol-4-yl]methyl]propan-1-amine
CID 62730305
4-[(4-chloro-2-nitrophenyl)methylamino]butanal
CID 173091645
N-[(4-chloro-2-nitrophenyl)methyl]-1-pyridin-4-ylmethanamine
CID 55036935
N-[(4-chloro-2-nitrophenyl)methyl]-2-propan-2-yloxyethanamine
CID 104760058
N-[[1-[(3,5-dimethylphenyl)methyl]pyrazol-4-yl]methyl]propan-1-amine
CID 55111012
N-[(4-chloro-2-nitrophenyl)methyl]-N',N'-diethylpropane-1,3-diamine
CID 62101903
N-[(4-chloro-2-nitrophenyl)methyl]-3-ethoxypropan-1-amine
CID 62101742
1-[(5-chloro-2-nitrophenyl)methyl]pyrazol-4-ol
CID 116799335

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(4-chloro-2-nitrophenyl)methyl]pyrazol-4-yl]methyl]propan-1-amine?
The IUPAC name of N-[[1-[(4-chloro-2-nitrophenyl)methyl]pyrazol-4-yl]methyl]propan-1-amine (CID 62731938) is N-[[1-[(4-chloro-2-nitrophenyl)methyl]pyrazol-4-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[1-[(4-chloro-2-nitrophenyl)methyl]pyrazol-4-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[1-[(4-chloro-2-nitrophenyl)methyl]pyrazol-4-yl]methyl]propan-1-amine is CCCNCc1cnn(Cc2ccc(Cl)cc2[N+](=O)[O-])c1.
What is the InChIKey of N-[[1-[(4-chloro-2-nitrophenyl)methyl]pyrazol-4-yl]methyl]propan-1-amine?
The InChIKey is OACFSLAJLYLESJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN4O2/c1-2-5-16-7-11-8-17-18(9-11)10-12-3-4-13(15)6-14(12)19(20)21/h3-4,6,8-9,16H,2,5,7,10H2,1H3.
What are the key properties of N-[[1-[(4-chloro-2-nitrophenyl)methyl]pyrazol-4-yl]methyl]propan-1-amine?
N-[[1-[(4-chloro-2-nitrophenyl)methyl]pyrazol-4-yl]methyl]propan-1-amine has a molecular weight of 308.77 g/mol, XLogP of 2.99, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(4-chloro-2-nitrophenyl)methyl]pyrazol-4-yl]methyl]propan-1-amine is sourced from PubChem (CID 62731938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).