N-[5-(4-chlorophenyl)-2-[N-cyano-N'-[2-(4-hydroxy-3-methoxyphenyl)ethyl]carbamimidoyl]-3,4-dihydropyrazol-4-yl]-N-ethylpropanamide

C25H29ClN6O3 — CID 142988261

IUPACN-[5-(4-chlorophenyl)-2-[N-cyano-N'-[2-(4-hydroxy-3-methoxyphenyl)ethyl]carbamimidoyl]-3,4-dihydropyrazol-4-yl]-N-ethylpropanamide
SMILESCCC(=O)N(CC)C1CN(/C(=N/CCc2ccc(O)c(OC)c2)NC#N)N=C1c1ccc(Cl)cc1
InChIInChI=1S/C25H29ClN6O3/c1-4-23(34)31(5-2)20-15-32(30-24(20)18-7-9-19(26)10-8-18)25(29-16-27)28-13-12-17-6-11-21(33)22(14-17)35-3/h6-11,14,20,33H,4-5,12-13,15H2,1-3H3,(H,28,29)
InChIKeyKDHKOKPIJFSMJD-UHFFFAOYSA-N
MW497.00 g/mol
LogP3.37
Rot. Bonds8

About N-[5-(4-chlorophenyl)-2-[N-cyano-N'-[2-(4-hydroxy-3-methoxyphenyl)ethyl]carbamimidoyl]-3,4-dihydropyrazol-4-yl]-N-ethylpropanamide

N-[5-(4-chlorophenyl)-2-[N-cyano-N'-[2-(4-hydroxy-3-methoxyphenyl)ethyl]carbamimidoyl]-3,4-dihydropyrazol-4-yl]-N-ethylpropanamide (PubChem CID 142988261) has the molecular formula C25H29ClN6O3 and a molecular weight of 497.00 g/mol. Its IUPAC name is N-[5-(4-chlorophenyl)-2-[N-cyano-N'-[2-(4-hydroxy-3-methoxyphenyl)ethyl]carbamimidoyl]-3,4-dihydropyrazol-4-yl]-N-ethylpropanamide.

Molecular Properties

Compound NameN-[5-(4-chlorophenyl)-2-[N-cyano-N'-[2-(4-hydroxy-3-methoxyphenyl)ethyl]carbamimidoyl]-3,4-dihydropyrazol-4-yl]-N-ethylpropanamide
PubChem CID142988261
Molecular FormulaC25H29ClN6O3
Molecular Weight497.00 g/mol
Exact Mass496.20
IUPAC NameN-[5-(4-chlorophenyl)-2-[N-cyano-N'-[2-(4-hydroxy-3-methoxyphenyl)ethyl]carbamimidoyl]-3,4-dihydropyrazol-4-yl]-N-ethylpropanamide
SMILESCCC(=O)N(CC)C1CN(/C(=N/CCc2ccc(O)c(OC)c2)NC#N)N=C1c1ccc(Cl)cc1
InChIInChI=1S/C25H29ClN6O3/c1-4-23(34)31(5-2)20-15-32(30-24(20)18-7-9-19(26)10-8-18)25(29-16-27)28-13-12-17-6-11-21(33)22(14-17)35-3/h6-11,14,20,33H,4-5,12-13,15H2,1-3H3,(H,28,29)
InChIKeyKDHKOKPIJFSMJD-UHFFFAOYSA-N
XLogP3.37
TPSA113.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.00
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-(4-chlorophenyl)-2-[N-cyano-N'-[2-(4-hydroxy-3-methoxyphenyl)ethyl]carbamimidoyl]-3,4-dihydropyrazol-4-yl]-N-ethylpropanamide?
The IUPAC name of N-[5-(4-chlorophenyl)-2-[N-cyano-N'-[2-(4-hydroxy-3-methoxyphenyl)ethyl]carbamimidoyl]-3,4-dihydropyrazol-4-yl]-N-ethylpropanamide (CID 142988261) is N-[5-(4-chlorophenyl)-2-[N-cyano-N'-[2-(4-hydroxy-3-methoxyphenyl)ethyl]carbamimidoyl]-3,4-dihydropyrazol-4-yl]-N-ethylpropanamide.
What is the SMILES notation for N-[5-(4-chlorophenyl)-2-[N-cyano-N'-[2-(4-hydroxy-3-methoxyphenyl)ethyl]carbamimidoyl]-3,4-dihydropyrazol-4-yl]-N-ethylpropanamide?
The canonical SMILES for N-[5-(4-chlorophenyl)-2-[N-cyano-N'-[2-(4-hydroxy-3-methoxyphenyl)ethyl]carbamimidoyl]-3,4-dihydropyrazol-4-yl]-N-ethylpropanamide is CCC(=O)N(CC)C1CN(/C(=N/CCc2ccc(O)c(OC)c2)NC#N)N=C1c1ccc(Cl)cc1.
What is the InChIKey of N-[5-(4-chlorophenyl)-2-[N-cyano-N'-[2-(4-hydroxy-3-methoxyphenyl)ethyl]carbamimidoyl]-3,4-dihydropyrazol-4-yl]-N-ethylpropanamide?
The InChIKey is KDHKOKPIJFSMJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN6O3/c1-4-23(34)31(5-2)20-15-32(30-24(20)18-7-9-19(26)10-8-18)25(29-16-27)28-13-12-17-6-11-21(33)22(14-17)35-3/h6-11,14,20,33H,4-5,12-13,15H2,1-3H3,(H,28,29).
What are the key properties of N-[5-(4-chlorophenyl)-2-[N-cyano-N'-[2-(4-hydroxy-3-methoxyphenyl)ethyl]carbamimidoyl]-3,4-dihydropyrazol-4-yl]-N-ethylpropanamide?
N-[5-(4-chlorophenyl)-2-[N-cyano-N'-[2-(4-hydroxy-3-methoxyphenyl)ethyl]carbamimidoyl]-3,4-dihydropyrazol-4-yl]-N-ethylpropanamide has a molecular weight of 497.00 g/mol, XLogP of 3.37, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-chlorophenyl)-2-[N-cyano-N'-[2-(4-hydroxy-3-methoxyphenyl)ethyl]carbamimidoyl]-3,4-dihydropyrazol-4-yl]-N-ethylpropanamide is sourced from PubChem (CID 142988261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).