4-chloro-N-[(1-phenylpyrazol-3-yl)methyl]aniline

C16H14ClN3 — CID 62884987

IUPAC4-chloro-N-[(1-phenylpyrazol-3-yl)methyl]aniline
SMILESClc1ccc(NCc2ccn(-c3ccccc3)n2)cc1
InChIInChI=1S/C16H14ClN3/c17-13-6-8-14(9-7-13)18-12-15-10-11-20(19-15)16-4-2-1-3-5-16/h1-11,18H,12H2
InChIKeyDETWGHRVWMJHHB-UHFFFAOYSA-N
MW283.76 g/mol
LogP4.14
Rot. Bonds4

About 4-chloro-N-[(1-phenylpyrazol-3-yl)methyl]aniline

4-chloro-N-[(1-phenylpyrazol-3-yl)methyl]aniline (PubChem CID 62884987) has the molecular formula C16H14ClN3 and a molecular weight of 283.76 g/mol. Its IUPAC name is 4-chloro-N-[(1-phenylpyrazol-3-yl)methyl]aniline.

Molecular Properties

Compound Name4-chloro-N-[(1-phenylpyrazol-3-yl)methyl]aniline
PubChem CID62884987
Molecular FormulaC16H14ClN3
Molecular Weight283.76 g/mol
Exact Mass283.09
IUPAC Name4-chloro-N-[(1-phenylpyrazol-3-yl)methyl]aniline
SMILESClc1ccc(NCc2ccn(-c3ccccc3)n2)cc1
InChIInChI=1S/C16H14ClN3/c17-13-6-8-14(9-7-13)18-12-15-10-11-20(19-15)16-4-2-1-3-5-16/h1-11,18H,12H2
InChIKeyDETWGHRVWMJHHB-UHFFFAOYSA-N
XLogP4.14
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.76
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-chloro-N-[(1-phenylpyrazol-3-yl)methyl]pyridin-2-amine
CID 83093214
2-chloro-4-methyl-N-[(1-phenylpyrazol-3-yl)methyl]aniline
CID 62887085
3-methoxy-N-[(1-phenylpyrazol-3-yl)methyl]aniline
CID 62886369
6-tert-butylsulfonyl-N-[(1-phenylpyrazol-3-yl)methyl]pyridin-3-amine
CID 133359933
N-[(1-phenylpyrazol-3-yl)methyl]piperidin-1-amine
CID 83013966
N-[(1-phenylpyrazol-3-yl)methyl]-1,3-thiazol-2-amine
CID 113224886
2-(1-phenylpyrazol-3-yl)ethanamine
CID 47003016
3-chloro-N-[(1-phenylpyrazol-3-yl)methyl]benzenesulfonamide
CID 78889859
3-methyl-N-[(1-phenylpyrazol-3-yl)methyl]butan-1-amine
CID 62887084
3-bromo-2-methyl-N-[(1-phenylpyrazol-3-yl)methyl]aniline
CID 107630219
2-methyl-2-[(1-phenylpyrazol-3-yl)methylamino]propanoic acid
CID 65264157
4-chloro-2-nitro-N-[(1-phenylpyrazol-3-yl)methyl]benzenesulfonamide
CID 78889910

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(1-phenylpyrazol-3-yl)methyl]aniline?
The IUPAC name of 4-chloro-N-[(1-phenylpyrazol-3-yl)methyl]aniline (CID 62884987) is 4-chloro-N-[(1-phenylpyrazol-3-yl)methyl]aniline.
What is the SMILES notation for 4-chloro-N-[(1-phenylpyrazol-3-yl)methyl]aniline?
The canonical SMILES for 4-chloro-N-[(1-phenylpyrazol-3-yl)methyl]aniline is Clc1ccc(NCc2ccn(-c3ccccc3)n2)cc1.
What is the InChIKey of 4-chloro-N-[(1-phenylpyrazol-3-yl)methyl]aniline?
The InChIKey is DETWGHRVWMJHHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3/c17-13-6-8-14(9-7-13)18-12-15-10-11-20(19-15)16-4-2-1-3-5-16/h1-11,18H,12H2.
What are the key properties of 4-chloro-N-[(1-phenylpyrazol-3-yl)methyl]aniline?
4-chloro-N-[(1-phenylpyrazol-3-yl)methyl]aniline has a molecular weight of 283.76 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(1-phenylpyrazol-3-yl)methyl]aniline is sourced from PubChem (CID 62884987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).