1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-[(5-chlorothiophen-2-yl)methyl]urea

C19H19ClN6OS — CID 55809256

IUPAC1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-[(5-chlorothiophen-2-yl)methyl]urea
SMILESN#Cc1c(CCCNC(=O)NCc2ccc(Cl)s2)nn(-c2ccccc2)c1N
InChIInChI=1S/C19H19ClN6OS/c20-17-9-8-14(28-17)12-24-19(27)23-10-4-7-16-15(11-21)18(22)26(25-16)13-5-2-1-3-6-13/h1-3,5-6,8-9H,4,7,10,12,22H2,(H2,23,24,27)
InChIKeyDBECMFGKPJOKIL-UHFFFAOYSA-N
MW414.92 g/mol
LogP3.47
Rot. Bonds7

About 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-[(5-chlorothiophen-2-yl)methyl]urea

1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-[(5-chlorothiophen-2-yl)methyl]urea (PubChem CID 55809256) has the molecular formula C19H19ClN6OS and a molecular weight of 414.92 g/mol. Its IUPAC name is 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-[(5-chlorothiophen-2-yl)methyl]urea.

Molecular Properties

Compound Name1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-[(5-chlorothiophen-2-yl)methyl]urea
PubChem CID55809256
Molecular FormulaC19H19ClN6OS
Molecular Weight414.92 g/mol
Exact Mass414.10
IUPAC Name1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-[(5-chlorothiophen-2-yl)methyl]urea
SMILESN#Cc1c(CCCNC(=O)NCc2ccc(Cl)s2)nn(-c2ccccc2)c1N
InChIInChI=1S/C19H19ClN6OS/c20-17-9-8-14(28-17)12-24-19(27)23-10-4-7-16-15(11-21)18(22)26(25-16)13-5-2-1-3-6-13/h1-3,5-6,8-9H,4,7,10,12,22H2,(H2,23,24,27)
InChIKeyDBECMFGKPJOKIL-UHFFFAOYSA-N
XLogP3.47
TPSA108.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.92
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-[(5-chlorothiophen-2-yl)methyl]urea?
The IUPAC name of 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-[(5-chlorothiophen-2-yl)methyl]urea (CID 55809256) is 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-[(5-chlorothiophen-2-yl)methyl]urea.
What is the SMILES notation for 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-[(5-chlorothiophen-2-yl)methyl]urea?
The canonical SMILES for 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-[(5-chlorothiophen-2-yl)methyl]urea is N#Cc1c(CCCNC(=O)NCc2ccc(Cl)s2)nn(-c2ccccc2)c1N.
What is the InChIKey of 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-[(5-chlorothiophen-2-yl)methyl]urea?
The InChIKey is DBECMFGKPJOKIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN6OS/c20-17-9-8-14(28-17)12-24-19(27)23-10-4-7-16-15(11-21)18(22)26(25-16)13-5-2-1-3-6-13/h1-3,5-6,8-9H,4,7,10,12,22H2,(H2,23,24,27).
What are the key properties of 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-[(5-chlorothiophen-2-yl)methyl]urea?
1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-[(5-chlorothiophen-2-yl)methyl]urea has a molecular weight of 414.92 g/mol, XLogP of 3.47, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-[(5-chlorothiophen-2-yl)methyl]urea is sourced from PubChem (CID 55809256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).