benzyl N-[4-[4-(3-chloroanilino)-1H-pyrazol-5-yl]phenyl]carbamate

C23H19ClN4O2 — CID 57312044

IUPACbenzyl N-[4-[4-(3-chloroanilino)-1H-pyrazol-5-yl]phenyl]carbamate
SMILESO=C(Nc1ccc(-c2[nH]ncc2Nc2cccc(Cl)c2)cc1)OCc1ccccc1
InChIInChI=1S/C23H19ClN4O2/c24-18-7-4-8-20(13-18)26-21-14-25-28-22(21)17-9-11-19(12-10-17)27-23(29)30-15-16-5-2-1-3-6-16/h1-14,26H,15H2,(H,25,28)(H,27,29)
InChIKeyZGPUKIRIRIKZRH-UHFFFAOYSA-N
MW418.88 g/mol
LogP6.22
Rot. Bonds6

About benzyl N-[4-[4-(3-chloroanilino)-1H-pyrazol-5-yl]phenyl]carbamate

benzyl N-[4-[4-(3-chloroanilino)-1H-pyrazol-5-yl]phenyl]carbamate (PubChem CID 57312044) has the molecular formula C23H19ClN4O2 and a molecular weight of 418.88 g/mol. Its IUPAC name is benzyl N-[4-[4-(3-chloroanilino)-1H-pyrazol-5-yl]phenyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-[4-(3-chloroanilino)-1H-pyrazol-5-yl]phenyl]carbamate
PubChem CID57312044
Molecular FormulaC23H19ClN4O2
Molecular Weight418.88 g/mol
Exact Mass418.12
IUPAC Namebenzyl N-[4-[4-(3-chloroanilino)-1H-pyrazol-5-yl]phenyl]carbamate
SMILESO=C(Nc1ccc(-c2[nH]ncc2Nc2cccc(Cl)c2)cc1)OCc1ccccc1
InChIInChI=1S/C23H19ClN4O2/c24-18-7-4-8-20(13-18)26-21-14-25-28-22(21)17-9-11-19(12-10-17)27-23(29)30-15-16-5-2-1-3-6-16/h1-14,26H,15H2,(H,25,28)(H,27,29)
InChIKeyZGPUKIRIRIKZRH-UHFFFAOYSA-N
XLogP6.22
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.88
LogP ≤ 56.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[4-(3-chloroanilino)-1H-pyrazol-5-yl]phenyl]propanamide
CID 57298787
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CID 22618116
N-[4-[4-(3-chloroanilino)-1H-pyrazol-5-yl]phenyl]-4-methylbenzenesulfonamide
CID 67645185
benzyl N-[4-(3-chloro-5-hydroxyphenyl)phenyl]carbamate
CID 53221594
(3-chlorophenyl)methyl N-(4-aminophenyl)carbamate
CID 65126577
3-chloro-5-[4-(phenylmethoxycarbonylamino)phenyl]benzoic acid
CID 53229105
5-[4-(phenylmethoxycarbonylamino)phenyl]pyridine-3-carboxylic acid
CID 53224753
4-N-(3-chlorophenyl)-1H-pyrazole-4,5-diamine
CID 57126804
benzyl N-[4-(chlorooxymethyl)phenyl]carbamate
CID 70641351
N-[2-[[4-(3-chloroanilino)-1H-pyrazol-5-yl]amino]ethyl]benzamide
CID 57263599
benzyl N-[4-(4-methoxyphenyl)phenyl]carbamate
CID 102104858
benzyl N-[3-(4-aminophenyl)phenyl]carbamate;hydrochloride
CID 76853740

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[4-(3-chloroanilino)-1H-pyrazol-5-yl]phenyl]carbamate?
The IUPAC name of benzyl N-[4-[4-(3-chloroanilino)-1H-pyrazol-5-yl]phenyl]carbamate (CID 57312044) is benzyl N-[4-[4-(3-chloroanilino)-1H-pyrazol-5-yl]phenyl]carbamate.
What is the SMILES notation for benzyl N-[4-[4-(3-chloroanilino)-1H-pyrazol-5-yl]phenyl]carbamate?
The canonical SMILES for benzyl N-[4-[4-(3-chloroanilino)-1H-pyrazol-5-yl]phenyl]carbamate is O=C(Nc1ccc(-c2[nH]ncc2Nc2cccc(Cl)c2)cc1)OCc1ccccc1.
What is the InChIKey of benzyl N-[4-[4-(3-chloroanilino)-1H-pyrazol-5-yl]phenyl]carbamate?
The InChIKey is ZGPUKIRIRIKZRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN4O2/c24-18-7-4-8-20(13-18)26-21-14-25-28-22(21)17-9-11-19(12-10-17)27-23(29)30-15-16-5-2-1-3-6-16/h1-14,26H,15H2,(H,25,28)(H,27,29).
What are the key properties of benzyl N-[4-[4-(3-chloroanilino)-1H-pyrazol-5-yl]phenyl]carbamate?
benzyl N-[4-[4-(3-chloroanilino)-1H-pyrazol-5-yl]phenyl]carbamate has a molecular weight of 418.88 g/mol, XLogP of 6.22, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-[4-(3-chloroanilino)-1H-pyrazol-5-yl]phenyl]carbamate is sourced from PubChem (CID 57312044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).