[[3-tert-butyl-1-(3-chloro-4-fluorophenyl)pyrazol-5-yl]-phenylmethyl] carbamate

C21H21ClFN3O2 — CID 66760203

IUPAC[[3-tert-butyl-1-(3-chloro-4-fluorophenyl)pyrazol-5-yl]-phenylmethyl] carbamate
SMILESCC(C)(C)c1cc(C(OC(N)=O)c2ccccc2)n(-c2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C21H21ClFN3O2/c1-21(2,3)18-12-17(19(28-20(24)27)13-7-5-4-6-8-13)26(25-18)14-9-10-16(23)15(22)11-14/h4-12,19H,1-3H3,(H2,24,27)
InChIKeyYNRZMPKZYPCARC-UHFFFAOYSA-N
MW401.87 g/mol
LogP5.15
Rot. Bonds4

About [[3-tert-butyl-1-(3-chloro-4-fluorophenyl)pyrazol-5-yl]-phenylmethyl] carbamate

[[3-tert-butyl-1-(3-chloro-4-fluorophenyl)pyrazol-5-yl]-phenylmethyl] carbamate (PubChem CID 66760203) has the molecular formula C21H21ClFN3O2 and a molecular weight of 401.87 g/mol. Its IUPAC name is [[3-tert-butyl-1-(3-chloro-4-fluorophenyl)pyrazol-5-yl]-phenylmethyl] carbamate.

Molecular Properties

Compound Name[[3-tert-butyl-1-(3-chloro-4-fluorophenyl)pyrazol-5-yl]-phenylmethyl] carbamate
PubChem CID66760203
Molecular FormulaC21H21ClFN3O2
Molecular Weight401.87 g/mol
Exact Mass401.13
IUPAC Name[[3-tert-butyl-1-(3-chloro-4-fluorophenyl)pyrazol-5-yl]-phenylmethyl] carbamate
SMILESCC(C)(C)c1cc(C(OC(N)=O)c2ccccc2)n(-c2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C21H21ClFN3O2/c1-21(2,3)18-12-17(19(28-20(24)27)13-7-5-4-6-8-13)26(25-18)14-9-10-16(23)15(22)11-14/h4-12,19H,1-3H3,(H2,24,27)
InChIKeyYNRZMPKZYPCARC-UHFFFAOYSA-N
XLogP5.15
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.87
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [[3-tert-butyl-1-(3-chloro-4-fluorophenyl)pyrazol-5-yl]-phenylmethyl] carbamate?
The IUPAC name of [[3-tert-butyl-1-(3-chloro-4-fluorophenyl)pyrazol-5-yl]-phenylmethyl] carbamate (CID 66760203) is [[3-tert-butyl-1-(3-chloro-4-fluorophenyl)pyrazol-5-yl]-phenylmethyl] carbamate.
What is the SMILES notation for [[3-tert-butyl-1-(3-chloro-4-fluorophenyl)pyrazol-5-yl]-phenylmethyl] carbamate?
The canonical SMILES for [[3-tert-butyl-1-(3-chloro-4-fluorophenyl)pyrazol-5-yl]-phenylmethyl] carbamate is CC(C)(C)c1cc(C(OC(N)=O)c2ccccc2)n(-c2ccc(F)c(Cl)c2)n1.
What is the InChIKey of [[3-tert-butyl-1-(3-chloro-4-fluorophenyl)pyrazol-5-yl]-phenylmethyl] carbamate?
The InChIKey is YNRZMPKZYPCARC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN3O2/c1-21(2,3)18-12-17(19(28-20(24)27)13-7-5-4-6-8-13)26(25-18)14-9-10-16(23)15(22)11-14/h4-12,19H,1-3H3,(H2,24,27).
What are the key properties of [[3-tert-butyl-1-(3-chloro-4-fluorophenyl)pyrazol-5-yl]-phenylmethyl] carbamate?
[[3-tert-butyl-1-(3-chloro-4-fluorophenyl)pyrazol-5-yl]-phenylmethyl] carbamate has a molecular weight of 401.87 g/mol, XLogP of 5.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-tert-butyl-1-(3-chloro-4-fluorophenyl)pyrazol-5-yl]-phenylmethyl] carbamate is sourced from PubChem (CID 66760203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).