4-chloro-N-[N'-cyclopentyl-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]benzamide

C22H21ClFN5O — CID 57382731

IUPAC4-chloro-N-[N'-cyclopentyl-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]benzamide
SMILESO=C(N/C(=N\C1CCCC1)Nc1cc(-c2ccc(F)cc2)[nH]n1)c1ccc(Cl)cc1
InChIInChI=1S/C22H21ClFN5O/c23-16-9-5-15(6-10-16)21(30)27-22(25-18-3-1-2-4-18)26-20-13-19(28-29-20)14-7-11-17(24)12-8-14/h5-13,18H,1-4H2,(H3,25,26,27,28,29,30)
InChIKeyDUUVKQWDQKDHHE-UHFFFAOYSA-N
MW425.90 g/mol
LogP5.01
Rot. Bonds4

About 4-chloro-N-[N'-cyclopentyl-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]benzamide

4-chloro-N-[N'-cyclopentyl-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]benzamide (PubChem CID 57382731) has the molecular formula C22H21ClFN5O and a molecular weight of 425.90 g/mol. Its IUPAC name is 4-chloro-N-[N'-cyclopentyl-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[N'-cyclopentyl-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]benzamide
PubChem CID57382731
Molecular FormulaC22H21ClFN5O
Molecular Weight425.90 g/mol
Exact Mass425.14
IUPAC Name4-chloro-N-[N'-cyclopentyl-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]benzamide
SMILESO=C(N/C(=N\C1CCCC1)Nc1cc(-c2ccc(F)cc2)[nH]n1)c1ccc(Cl)cc1
InChIInChI=1S/C22H21ClFN5O/c23-16-9-5-15(6-10-16)21(30)27-22(25-18-3-1-2-4-18)26-20-13-19(28-29-20)14-7-11-17(24)12-8-14/h5-13,18H,1-4H2,(H3,25,26,27,28,29,30)
InChIKeyDUUVKQWDQKDHHE-UHFFFAOYSA-N
XLogP5.01
TPSA82.17 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.90
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 4-chloro-N-[N'-cyclopentyl-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]benzamide?
The IUPAC name of 4-chloro-N-[N'-cyclopentyl-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]benzamide (CID 57382731) is 4-chloro-N-[N'-cyclopentyl-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]benzamide.
What is the SMILES notation for 4-chloro-N-[N'-cyclopentyl-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]benzamide?
The canonical SMILES for 4-chloro-N-[N'-cyclopentyl-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]benzamide is O=C(N/C(=N\C1CCCC1)Nc1cc(-c2ccc(F)cc2)[nH]n1)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[N'-cyclopentyl-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]benzamide?
The InChIKey is DUUVKQWDQKDHHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN5O/c23-16-9-5-15(6-10-16)21(30)27-22(25-18-3-1-2-4-18)26-20-13-19(28-29-20)14-7-11-17(24)12-8-14/h5-13,18H,1-4H2,(H3,25,26,27,28,29,30).
What are the key properties of 4-chloro-N-[N'-cyclopentyl-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]benzamide?
4-chloro-N-[N'-cyclopentyl-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]benzamide has a molecular weight of 425.90 g/mol, XLogP of 5.01, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[N'-cyclopentyl-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]benzamide is sourced from PubChem (CID 57382731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).