1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]urea

C17H21N5O — CID 168892581

IUPAC1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]urea
SMILESO=C(NCc1ccnc(-n2cccn2)c1)N[C@@H]1C[C@H]2CC[C@@H]1C2
InChIInChI=1S/C17H21N5O/c23-17(21-15-9-12-2-3-14(15)8-12)19-11-13-4-6-18-16(10-13)22-7-1-5-20-22/h1,4-7,10,12,14-15H,2-3,8-9,11H2,(H2,19,21,23)/t12-,14+,15+/m0/s1
InChIKeyOIUKCTNSFHCUHO-NWANDNLSSA-N
MW311.39 g/mol
LogP2.26
Rot. Bonds4

About 1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]urea

1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]urea (PubChem CID 168892581) has the molecular formula C17H21N5O and a molecular weight of 311.39 g/mol. Its IUPAC name is 1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]urea.

Molecular Properties

Compound Name1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]urea
PubChem CID168892581
Molecular FormulaC17H21N5O
Molecular Weight311.39 g/mol
Exact Mass311.17
IUPAC Name1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]urea
SMILESO=C(NCc1ccnc(-n2cccn2)c1)N[C@@H]1C[C@H]2CC[C@@H]1C2
InChIInChI=1S/C17H21N5O/c23-17(21-15-9-12-2-3-14(15)8-12)19-11-13-4-6-18-16(10-13)22-7-1-5-20-22/h1,4-7,10,12,14-15H,2-3,8-9,11H2,(H2,19,21,23)/t12-,14+,15+/m0/s1
InChIKeyOIUKCTNSFHCUHO-NWANDNLSSA-N
XLogP2.26
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]urea with MolForge

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Launch Full Analysis

Related Compounds

1-(2-phenylcyclopropyl)-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]urea
CID 168955827
1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-[[2-[4-(trifluoromethyl)imidazol-1-yl]-4-pyridinyl]methyl]urea
CID 168892247
1-(2-bicyclo[2.2.1]heptanyl)-3-[(2-cyano-4-pyridinyl)methyl]urea
CID 168892421
1-[(2-pyrazol-1-yl-4-pyridinyl)methyl]-3-[(5S)-4,5,6,7-tetrahydro-1H-indazol-5-yl]urea
CID 124595043
(3S,5S)-3,5-dimethyl-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]piperidine-1-carboxamide
CID 94030798
(2S,4S)-2-methyl-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]piperidine-4-carboxamide;hydrochloride
CID 120632675
1-[(2-methylphenyl)methyl]-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]urea
CID 35651512
3-amino-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]cyclohexane-1-carboxamide;dihydrochloride
CID 119846913
1-[3-(1,3-dithian-2-yl)phenyl]-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]urea
CID 55698921
N-[4-[(2-pyrazol-1-yl-4-pyridinyl)methylamino]cyclohexyl]acetamide
CID 86801992
N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]-2-pyrrolidin-2-ylacetamide
CID 119846944
1-[(2-pyrazol-1-yl-4-pyridinyl)methyl]-3-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]urea
CID 168892575

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]urea?
The IUPAC name of 1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]urea (CID 168892581) is 1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]urea.
What is the SMILES notation for 1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]urea?
The canonical SMILES for 1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]urea is O=C(NCc1ccnc(-n2cccn2)c1)N[C@@H]1C[C@H]2CC[C@@H]1C2.
What is the InChIKey of 1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]urea?
The InChIKey is OIUKCTNSFHCUHO-NWANDNLSSA-N. The full InChI is InChI=1S/C17H21N5O/c23-17(21-15-9-12-2-3-14(15)8-12)19-11-13-4-6-18-16(10-13)22-7-1-5-20-22/h1,4-7,10,12,14-15H,2-3,8-9,11H2,(H2,19,21,23)/t12-,14+,15+/m0/s1.
What are the key properties of 1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]urea?
1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]urea has a molecular weight of 311.39 g/mol, XLogP of 2.26, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]urea is sourced from PubChem (CID 168892581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).