N-[(3-chloro-5-fluorophenyl)methyl]-4-(1H-pyrazol-5-yl)aniline

C16H13ClFN3 — CID 114452531

IUPACN-[(3-chloro-5-fluorophenyl)methyl]-4-(1H-pyrazol-5-yl)aniline
SMILESFc1cc(Cl)cc(CNc2ccc(-c3ccn[nH]3)cc2)c1
InChIInChI=1S/C16H13ClFN3/c17-13-7-11(8-14(18)9-13)10-19-15-3-1-12(2-4-15)16-5-6-20-21-16/h1-9,19H,10H2,(H,20,21)
InChIKeyMMRCDBBCPJNOPB-UHFFFAOYSA-N
MW301.75 g/mol
LogP4.48
Rot. Bonds4

About N-[(3-chloro-5-fluorophenyl)methyl]-4-(1H-pyrazol-5-yl)aniline

N-[(3-chloro-5-fluorophenyl)methyl]-4-(1H-pyrazol-5-yl)aniline (PubChem CID 114452531) has the molecular formula C16H13ClFN3 and a molecular weight of 301.75 g/mol. Its IUPAC name is N-[(3-chloro-5-fluorophenyl)methyl]-4-(1H-pyrazol-5-yl)aniline.

Molecular Properties

Compound NameN-[(3-chloro-5-fluorophenyl)methyl]-4-(1H-pyrazol-5-yl)aniline
PubChem CID114452531
Molecular FormulaC16H13ClFN3
Molecular Weight301.75 g/mol
Exact Mass301.08
IUPAC NameN-[(3-chloro-5-fluorophenyl)methyl]-4-(1H-pyrazol-5-yl)aniline
SMILESFc1cc(Cl)cc(CNc2ccc(-c3ccn[nH]3)cc2)c1
InChIInChI=1S/C16H13ClFN3/c17-13-7-11(8-14(18)9-13)10-19-15-3-1-12(2-4-15)16-5-6-20-21-16/h1-9,19H,10H2,(H,20,21)
InChIKeyMMRCDBBCPJNOPB-UHFFFAOYSA-N
XLogP4.48
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.75
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3-chloro-5-fluorophenyl)methyl]-6-fluoropyridin-3-amine
CID 104937745
4-[[4-(1H-pyrazol-5-yl)anilino]methyl]phenol
CID 43733257
N-[(3-chloro-5-fluorophenyl)methyl]quinoxalin-6-amine
CID 114452658
N-[(3-bromophenyl)methyl]-4-(1H-pyrazol-5-yl)aniline
CID 43733262
4-[[4-(1H-pyrazol-5-yl)phenyl]methylamino]benzonitrile
CID 60965226
N-[4-[(3-chloro-5-fluorophenyl)methylamino]phenyl]propanamide
CID 114452478
N-[(3-chloro-5-fluorophenyl)methyl]-4-propoxyaniline
CID 114452826
3-chloro-5-fluoro-N-[(4-fluorophenyl)methyl]aniline
CID 103773172
5-(4-chlorophenyl)-1H-pyrazole
CID 714291
4-(1H-pyrazol-5-yl)-N-(1H-pyrrol-2-ylmethyl)aniline
CID 62329569
2-chloro-5-[(3-chloro-5-fluorophenyl)methylamino]benzoic acid
CID 114452545
N-(2,2-dimethylpropyl)-4-(1H-pyrazol-5-yl)aniline
CID 61324337

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-5-fluorophenyl)methyl]-4-(1H-pyrazol-5-yl)aniline?
The IUPAC name of N-[(3-chloro-5-fluorophenyl)methyl]-4-(1H-pyrazol-5-yl)aniline (CID 114452531) is N-[(3-chloro-5-fluorophenyl)methyl]-4-(1H-pyrazol-5-yl)aniline.
What is the SMILES notation for N-[(3-chloro-5-fluorophenyl)methyl]-4-(1H-pyrazol-5-yl)aniline?
The canonical SMILES for N-[(3-chloro-5-fluorophenyl)methyl]-4-(1H-pyrazol-5-yl)aniline is Fc1cc(Cl)cc(CNc2ccc(-c3ccn[nH]3)cc2)c1.
What is the InChIKey of N-[(3-chloro-5-fluorophenyl)methyl]-4-(1H-pyrazol-5-yl)aniline?
The InChIKey is MMRCDBBCPJNOPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFN3/c17-13-7-11(8-14(18)9-13)10-19-15-3-1-12(2-4-15)16-5-6-20-21-16/h1-9,19H,10H2,(H,20,21).
What are the key properties of N-[(3-chloro-5-fluorophenyl)methyl]-4-(1H-pyrazol-5-yl)aniline?
N-[(3-chloro-5-fluorophenyl)methyl]-4-(1H-pyrazol-5-yl)aniline has a molecular weight of 301.75 g/mol, XLogP of 4.48, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-5-fluorophenyl)methyl]-4-(1H-pyrazol-5-yl)aniline is sourced from PubChem (CID 114452531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).