2-chloro-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-4-nitroaniline

C14H17ClN4O2 — CID 43781643

IUPAC2-chloro-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-4-nitroaniline
SMILESCC(C)c1nn(C)cc1CNc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C14H17ClN4O2/c1-9(2)14-10(8-18(3)17-14)7-16-13-5-4-11(19(20)21)6-12(13)15/h4-6,8-9,16H,7H2,1-3H3
InChIKeySUVIOXDPUYIEFA-UHFFFAOYSA-N
MW308.77 g/mol
LogP3.72
Rot. Bonds5

About 2-chloro-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-4-nitroaniline

2-chloro-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-4-nitroaniline (PubChem CID 43781643) has the molecular formula C14H17ClN4O2 and a molecular weight of 308.77 g/mol. Its IUPAC name is 2-chloro-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-4-nitroaniline.

Molecular Properties

Compound Name2-chloro-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-4-nitroaniline
PubChem CID43781643
Molecular FormulaC14H17ClN4O2
Molecular Weight308.77 g/mol
Exact Mass308.10
IUPAC Name2-chloro-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-4-nitroaniline
SMILESCC(C)c1nn(C)cc1CNc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C14H17ClN4O2/c1-9(2)14-10(8-18(3)17-14)7-16-13-5-4-11(19(20)21)6-12(13)15/h4-6,8-9,16H,7H2,1-3H3
InChIKeySUVIOXDPUYIEFA-UHFFFAOYSA-N
XLogP3.72
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.77
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(difluoromethyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-nitroaniline
CID 115990549
2-bromo-4-chloro-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]aniline
CID 81262106
2-chloro-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-4-nitroaniline
CID 60504324
2-chloro-N-[(2,3-dichlorophenyl)methyl]-4-nitroaniline
CID 43686163
2-chloro-N-[(2-methoxyphenyl)methyl]-4-nitroaniline
CID 3488251
4-chloro-3-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]benzamide
CID 43780079
2-chloro-N-[(4-ethylphenyl)methyl]-4-nitroaniline
CID 43686171
3-[(2-chloro-4-nitroanilino)methyl]benzene-1,2-diol
CID 61318072
2-chloro-N-[(3,5-dichlorophenyl)methyl]-4-nitroaniline
CID 60789540
2-chloro-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-nitroaniline
CID 133276568
2-chloro-N-[(2-methoxy-3-pyridinyl)methyl]-4-nitroaniline
CID 46604120
2-(methoxymethyl)-N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-4-nitroaniline
CID 133464035

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-4-nitroaniline?
The IUPAC name of 2-chloro-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-4-nitroaniline (CID 43781643) is 2-chloro-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-4-nitroaniline.
What is the SMILES notation for 2-chloro-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-4-nitroaniline?
The canonical SMILES for 2-chloro-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-4-nitroaniline is CC(C)c1nn(C)cc1CNc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 2-chloro-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-4-nitroaniline?
The InChIKey is SUVIOXDPUYIEFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN4O2/c1-9(2)14-10(8-18(3)17-14)7-16-13-5-4-11(19(20)21)6-12(13)15/h4-6,8-9,16H,7H2,1-3H3.
What are the key properties of 2-chloro-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-4-nitroaniline?
2-chloro-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-4-nitroaniline has a molecular weight of 308.77 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-4-nitroaniline is sourced from PubChem (CID 43781643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).