4-[[1-[[4-[3-tert-butyl-5-(phenylcarbamoylamino)pyrazol-1-yl]phenyl]methylamino]-1-hydroxyethyl]carbamoyl]-2-methylbenzoic acid

C32H36N6O5 — CID 91663454

IUPAC4-[[1-[[4-[3-tert-butyl-5-(phenylcarbamoylamino)pyrazol-1-yl]phenyl]methylamino]-1-hydroxyethyl]carbamoyl]-2-methylbenzoic acid
SMILESCc1cc(C(=O)NC(C)(O)NCc2ccc(-n3nc(C(C)(C)C)cc3NC(=O)Nc3ccccc3)cc2)ccc1C(=O)O
InChIInChI=1S/C32H36N6O5/c1-20-17-22(13-16-25(20)29(40)41)28(39)36-32(5,43)33-19-21-11-14-24(15-12-21)38-27(18-26(37-38)31(2,3)4)35-30(42)34-23-9-7-6-8-10-23/h6-18,33,43H,19H2,1-5H3,(H,36,39)(H,40,41)(H2,34,35,42)
InChIKeyNQSWGQUKPZVLPX-UHFFFAOYSA-N
MW584.68 g/mol
LogP5.01
Rot. Bonds9

About 4-[[1-[[4-[3-tert-butyl-5-(phenylcarbamoylamino)pyrazol-1-yl]phenyl]methylamino]-1-hydroxyethyl]carbamoyl]-2-methylbenzoic acid

4-[[1-[[4-[3-tert-butyl-5-(phenylcarbamoylamino)pyrazol-1-yl]phenyl]methylamino]-1-hydroxyethyl]carbamoyl]-2-methylbenzoic acid (PubChem CID 91663454) has the molecular formula C32H36N6O5 and a molecular weight of 584.68 g/mol. Its IUPAC name is 4-[[1-[[4-[3-tert-butyl-5-(phenylcarbamoylamino)pyrazol-1-yl]phenyl]methylamino]-1-hydroxyethyl]carbamoyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[[1-[[4-[3-tert-butyl-5-(phenylcarbamoylamino)pyrazol-1-yl]phenyl]methylamino]-1-hydroxyethyl]carbamoyl]-2-methylbenzoic acid
PubChem CID91663454
Molecular FormulaC32H36N6O5
Molecular Weight584.68 g/mol
Exact Mass584.27
IUPAC Name4-[[1-[[4-[3-tert-butyl-5-(phenylcarbamoylamino)pyrazol-1-yl]phenyl]methylamino]-1-hydroxyethyl]carbamoyl]-2-methylbenzoic acid
SMILESCc1cc(C(=O)NC(C)(O)NCc2ccc(-n3nc(C(C)(C)C)cc3NC(=O)Nc3ccccc3)cc2)ccc1C(=O)O
InChIInChI=1S/C32H36N6O5/c1-20-17-22(13-16-25(20)29(40)41)28(39)36-32(5,43)33-19-21-11-14-24(15-12-21)38-27(18-26(37-38)31(2,3)4)35-30(42)34-23-9-7-6-8-10-23/h6-18,33,43H,19H2,1-5H3,(H,36,39)(H,40,41)(H2,34,35,42)
InChIKeyNQSWGQUKPZVLPX-UHFFFAOYSA-N
XLogP5.01
TPSA157.61 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500584.68
LogP ≤ 55.01
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[[4-[3-tert-butyl-5-(phenylcarbamoylamino)pyrazol-1-yl]phenyl]methylamino]-1-hydroxyethyl]carbamoyl]-2-methylbenzoic acid?
The IUPAC name of 4-[[1-[[4-[3-tert-butyl-5-(phenylcarbamoylamino)pyrazol-1-yl]phenyl]methylamino]-1-hydroxyethyl]carbamoyl]-2-methylbenzoic acid (CID 91663454) is 4-[[1-[[4-[3-tert-butyl-5-(phenylcarbamoylamino)pyrazol-1-yl]phenyl]methylamino]-1-hydroxyethyl]carbamoyl]-2-methylbenzoic acid.
What is the SMILES notation for 4-[[1-[[4-[3-tert-butyl-5-(phenylcarbamoylamino)pyrazol-1-yl]phenyl]methylamino]-1-hydroxyethyl]carbamoyl]-2-methylbenzoic acid?
The canonical SMILES for 4-[[1-[[4-[3-tert-butyl-5-(phenylcarbamoylamino)pyrazol-1-yl]phenyl]methylamino]-1-hydroxyethyl]carbamoyl]-2-methylbenzoic acid is Cc1cc(C(=O)NC(C)(O)NCc2ccc(-n3nc(C(C)(C)C)cc3NC(=O)Nc3ccccc3)cc2)ccc1C(=O)O.
What is the InChIKey of 4-[[1-[[4-[3-tert-butyl-5-(phenylcarbamoylamino)pyrazol-1-yl]phenyl]methylamino]-1-hydroxyethyl]carbamoyl]-2-methylbenzoic acid?
The InChIKey is NQSWGQUKPZVLPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N6O5/c1-20-17-22(13-16-25(20)29(40)41)28(39)36-32(5,43)33-19-21-11-14-24(15-12-21)38-27(18-26(37-38)31(2,3)4)35-30(42)34-23-9-7-6-8-10-23/h6-18,33,43H,19H2,1-5H3,(H,36,39)(H,40,41)(H2,34,35,42).
What are the key properties of 4-[[1-[[4-[3-tert-butyl-5-(phenylcarbamoylamino)pyrazol-1-yl]phenyl]methylamino]-1-hydroxyethyl]carbamoyl]-2-methylbenzoic acid?
4-[[1-[[4-[3-tert-butyl-5-(phenylcarbamoylamino)pyrazol-1-yl]phenyl]methylamino]-1-hydroxyethyl]carbamoyl]-2-methylbenzoic acid has a molecular weight of 584.68 g/mol, XLogP of 5.01, 9 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[[4-[3-tert-butyl-5-(phenylcarbamoylamino)pyrazol-1-yl]phenyl]methylamino]-1-hydroxyethyl]carbamoyl]-2-methylbenzoic acid is sourced from PubChem (CID 91663454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).