1-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-[2-(1-phenylpyrazol-4-yl)ethyl]urea

C20H21N7O — CID 55793521

IUPAC1-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-[2-(1-phenylpyrazol-4-yl)ethyl]urea
SMILESN#Cc1cccnc1NCCNC(=O)NCCc1cnn(-c2ccccc2)c1
InChIInChI=1S/C20H21N7O/c21-13-17-5-4-9-22-19(17)23-11-12-25-20(28)24-10-8-16-14-26-27(15-16)18-6-2-1-3-7-18/h1-7,9,14-15H,8,10-12H2,(H,22,23)(H2,24,25,28)
InChIKeyRVSKIQAPEQQMOJ-UHFFFAOYSA-N
MW375.44 g/mol
LogP2.09
Rot. Bonds8

About 1-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-[2-(1-phenylpyrazol-4-yl)ethyl]urea

1-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-[2-(1-phenylpyrazol-4-yl)ethyl]urea (PubChem CID 55793521) has the molecular formula C20H21N7O and a molecular weight of 375.44 g/mol. Its IUPAC name is 1-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-[2-(1-phenylpyrazol-4-yl)ethyl]urea.

Molecular Properties

Compound Name1-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-[2-(1-phenylpyrazol-4-yl)ethyl]urea
PubChem CID55793521
Molecular FormulaC20H21N7O
Molecular Weight375.44 g/mol
Exact Mass375.18
IUPAC Name1-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-[2-(1-phenylpyrazol-4-yl)ethyl]urea
SMILESN#Cc1cccnc1NCCNC(=O)NCCc1cnn(-c2ccccc2)c1
InChIInChI=1S/C20H21N7O/c21-13-17-5-4-9-22-19(17)23-11-12-25-20(28)24-10-8-16-14-26-27(15-16)18-6-2-1-3-7-18/h1-7,9,14-15H,8,10-12H2,(H,22,23)(H2,24,25,28)
InChIKeyRVSKIQAPEQQMOJ-UHFFFAOYSA-N
XLogP2.09
TPSA107.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.44
LogP ≤ 52.09
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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Related Compounds

1-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-(3,3-diphenylpropyl)urea
CID 55770075
1-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-[2-(2,6-difluorophenyl)ethyl]urea
CID 47066721
N-benzyl-3-[(3-cyano-2-pyridinyl)amino]propanamide
CID 133279511
2-(1-phenylpyrazol-4-yl)-N-[2-(pyrimidin-2-ylamino)ethyl]acetamide
CID 47036694
4-N-[2-(1-phenylpyrazol-4-yl)ethyl]benzene-1,4-dicarboxamide
CID 134000714
N-[2-oxo-2-[2-(1-phenylpyrazol-4-yl)ethylamino]ethyl]benzamide
CID 134000509
2-chloro-N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]benzamide
CID 46443949
6-chloro-N-[2-(1-phenylpyrazol-4-yl)ethyl]pyridine-3-carboxamide
CID 16613764
2-methyl-3-oxo-3-[2-(1-phenylpyrazol-4-yl)ethylamino]propanoic acid
CID 122065245
2,2-diphenyl-N-[2-(1-phenylpyrazol-4-yl)ethyl]acetamide
CID 16606743
1-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-[2-(5-methyl-1,3-thiazol-2-yl)propan-2-yl]urea
CID 71923805
(2R)-2-(carbamoylamino)-3,3-dimethyl-N-[2-(1-phenylpyrazol-4-yl)ethyl]butanamide
CID 124874597

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-[2-(1-phenylpyrazol-4-yl)ethyl]urea?
The IUPAC name of 1-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-[2-(1-phenylpyrazol-4-yl)ethyl]urea (CID 55793521) is 1-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-[2-(1-phenylpyrazol-4-yl)ethyl]urea.
What is the SMILES notation for 1-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-[2-(1-phenylpyrazol-4-yl)ethyl]urea?
The canonical SMILES for 1-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-[2-(1-phenylpyrazol-4-yl)ethyl]urea is N#Cc1cccnc1NCCNC(=O)NCCc1cnn(-c2ccccc2)c1.
What is the InChIKey of 1-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-[2-(1-phenylpyrazol-4-yl)ethyl]urea?
The InChIKey is RVSKIQAPEQQMOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7O/c21-13-17-5-4-9-22-19(17)23-11-12-25-20(28)24-10-8-16-14-26-27(15-16)18-6-2-1-3-7-18/h1-7,9,14-15H,8,10-12H2,(H,22,23)(H2,24,25,28).
What are the key properties of 1-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-[2-(1-phenylpyrazol-4-yl)ethyl]urea?
1-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-[2-(1-phenylpyrazol-4-yl)ethyl]urea has a molecular weight of 375.44 g/mol, XLogP of 2.09, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-[2-(1-phenylpyrazol-4-yl)ethyl]urea is sourced from PubChem (CID 55793521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).