1-[2-[1-(3-aminopropanoyl)piperidin-4-yl]pyrazol-3-yl]-3-(2-chlorophenyl)urea

C18H23ClN6O2 — CID 56742104

IUPAC1-[2-[1-(3-aminopropanoyl)piperidin-4-yl]pyrazol-3-yl]-3-(2-chlorophenyl)urea
SMILESNCCC(=O)N1CCC(n2nccc2NC(=O)Nc2ccccc2Cl)CC1
InChIInChI=1S/C18H23ClN6O2/c19-14-3-1-2-4-15(14)22-18(27)23-16-6-10-21-25(16)13-7-11-24(12-8-13)17(26)5-9-20/h1-4,6,10,13H,5,7-9,11-12,20H2,(H2,22,23,27)
InChIKeyIINKUXUDHLSDGR-UHFFFAOYSA-N
MW390.88 g/mol
LogP2.69
Rot. Bonds5

About 1-[2-[1-(3-aminopropanoyl)piperidin-4-yl]pyrazol-3-yl]-3-(2-chlorophenyl)urea

1-[2-[1-(3-aminopropanoyl)piperidin-4-yl]pyrazol-3-yl]-3-(2-chlorophenyl)urea (PubChem CID 56742104) has the molecular formula C18H23ClN6O2 and a molecular weight of 390.88 g/mol. Its IUPAC name is 1-[2-[1-(3-aminopropanoyl)piperidin-4-yl]pyrazol-3-yl]-3-(2-chlorophenyl)urea.

Molecular Properties

Compound Name1-[2-[1-(3-aminopropanoyl)piperidin-4-yl]pyrazol-3-yl]-3-(2-chlorophenyl)urea
PubChem CID56742104
Molecular FormulaC18H23ClN6O2
Molecular Weight390.88 g/mol
Exact Mass390.16
IUPAC Name1-[2-[1-(3-aminopropanoyl)piperidin-4-yl]pyrazol-3-yl]-3-(2-chlorophenyl)urea
SMILESNCCC(=O)N1CCC(n2nccc2NC(=O)Nc2ccccc2Cl)CC1
InChIInChI=1S/C18H23ClN6O2/c19-14-3-1-2-4-15(14)22-18(27)23-16-6-10-21-25(16)13-7-11-24(12-8-13)17(26)5-9-20/h1-4,6,10,13H,5,7-9,11-12,20H2,(H2,22,23,27)
InChIKeyIINKUXUDHLSDGR-UHFFFAOYSA-N
XLogP2.69
TPSA105.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.88
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-(3-aminopropanoyl)piperidin-4-yl]pyrazol-3-yl]-3-(2-chlorophenyl)urea?
The IUPAC name of 1-[2-[1-(3-aminopropanoyl)piperidin-4-yl]pyrazol-3-yl]-3-(2-chlorophenyl)urea (CID 56742104) is 1-[2-[1-(3-aminopropanoyl)piperidin-4-yl]pyrazol-3-yl]-3-(2-chlorophenyl)urea.
What is the SMILES notation for 1-[2-[1-(3-aminopropanoyl)piperidin-4-yl]pyrazol-3-yl]-3-(2-chlorophenyl)urea?
The canonical SMILES for 1-[2-[1-(3-aminopropanoyl)piperidin-4-yl]pyrazol-3-yl]-3-(2-chlorophenyl)urea is NCCC(=O)N1CCC(n2nccc2NC(=O)Nc2ccccc2Cl)CC1.
What is the InChIKey of 1-[2-[1-(3-aminopropanoyl)piperidin-4-yl]pyrazol-3-yl]-3-(2-chlorophenyl)urea?
The InChIKey is IINKUXUDHLSDGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN6O2/c19-14-3-1-2-4-15(14)22-18(27)23-16-6-10-21-25(16)13-7-11-24(12-8-13)17(26)5-9-20/h1-4,6,10,13H,5,7-9,11-12,20H2,(H2,22,23,27).
What are the key properties of 1-[2-[1-(3-aminopropanoyl)piperidin-4-yl]pyrazol-3-yl]-3-(2-chlorophenyl)urea?
1-[2-[1-(3-aminopropanoyl)piperidin-4-yl]pyrazol-3-yl]-3-(2-chlorophenyl)urea has a molecular weight of 390.88 g/mol, XLogP of 2.69, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-(3-aminopropanoyl)piperidin-4-yl]pyrazol-3-yl]-3-(2-chlorophenyl)urea is sourced from PubChem (CID 56742104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).