1,1-dimethyl-3-[(3S,4R)-4-propan-2-yl-1-[2-(1,2,4-triazol-1-yl)benzoyl]pyrrolidin-3-yl]urea

C19H26N6O2 — CID 72881887

IUPAC1,1-dimethyl-3-[(3S,4R)-4-propan-2-yl-1-[2-(1,2,4-triazol-1-yl)benzoyl]pyrrolidin-3-yl]urea
SMILESCC(C)[C@@H]1CN(C(=O)c2ccccc2-n2cncn2)C[C@H]1NC(=O)N(C)C
InChIInChI=1S/C19H26N6O2/c1-13(2)15-9-24(10-16(15)22-19(27)23(3)4)18(26)14-7-5-6-8-17(14)25-12-20-11-21-25/h5-8,11-13,15-16H,9-10H2,1-4H3,(H,22,27)/t15-,16+/m0/s1
InChIKeyNPMKVVUQMFOQFN-JKSUJKDBSA-N
MW370.46 g/mol
LogP1.64
Rot. Bonds4

About 1,1-dimethyl-3-[(3S,4R)-4-propan-2-yl-1-[2-(1,2,4-triazol-1-yl)benzoyl]pyrrolidin-3-yl]urea

1,1-dimethyl-3-[(3S,4R)-4-propan-2-yl-1-[2-(1,2,4-triazol-1-yl)benzoyl]pyrrolidin-3-yl]urea (PubChem CID 72881887) has the molecular formula C19H26N6O2 and a molecular weight of 370.46 g/mol. Its IUPAC name is 1,1-dimethyl-3-[(3S,4R)-4-propan-2-yl-1-[2-(1,2,4-triazol-1-yl)benzoyl]pyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1,1-dimethyl-3-[(3S,4R)-4-propan-2-yl-1-[2-(1,2,4-triazol-1-yl)benzoyl]pyrrolidin-3-yl]urea
PubChem CID72881887
Molecular FormulaC19H26N6O2
Molecular Weight370.46 g/mol
Exact Mass370.21
IUPAC Name1,1-dimethyl-3-[(3S,4R)-4-propan-2-yl-1-[2-(1,2,4-triazol-1-yl)benzoyl]pyrrolidin-3-yl]urea
SMILESCC(C)[C@@H]1CN(C(=O)c2ccccc2-n2cncn2)C[C@H]1NC(=O)N(C)C
InChIInChI=1S/C19H26N6O2/c1-13(2)15-9-24(10-16(15)22-19(27)23(3)4)18(26)14-7-5-6-8-17(14)25-12-20-11-21-25/h5-8,11-13,15-16H,9-10H2,1-4H3,(H,22,27)/t15-,16+/m0/s1
InChIKeyNPMKVVUQMFOQFN-JKSUJKDBSA-N
XLogP1.64
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.46
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1,1-dimethyl-3-[(3S,4R)-1-(1-methyl-6-oxopyridazine-3-carbonyl)-4-propan-2-ylpyrrolidin-3-yl]urea
CID 72927794
[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[2-(1,2,4-triazol-1-yl)phenyl]methanone
CID 172666125
(3aS,6aS)-5-[2-(1,2,4-triazol-1-yl)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one
CID 154569468
1,1-dimethyl-3-[4-propan-2-yl-1-(2-pyridin-3-ylpyrimidine-5-carbonyl)pyrrolidin-3-yl]urea
CID 156606234
2-methyl-1-[6-[2-(1,2,4-triazol-1-yl)benzoyl]-2,6-diazaspiro[3.3]heptan-2-yl]propan-1-one
CID 167752272
3-[(3S,4R)-1-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]-4-propan-2-ylpyrrolidin-3-yl]-1,1-dimethylurea
CID 72913156
1,1-dimethyl-3-[(3S,4R)-1-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)-4-propan-2-ylpyrrolidin-3-yl]urea
CID 72933520
1,1-dimethyl-3-[(3S,4R)-4-propan-2-yl-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]pyrrolidin-3-yl]urea
CID 72900456
1,1-dimethyl-3-[4-propan-2-yl-1-(3-pyridin-3-ylpropanoyl)pyrrolidin-3-yl]urea
CID 156606497
3-[1-[3-(2-methoxyphenyl)propanoyl]-4-propan-2-ylpyrrolidin-3-yl]-1,1-dimethylurea
CID 156606821
2-(1,2,4-triazol-1-yl)benzoic acid;hydrochloride
CID 50853299
(4-cyclopropyl-2-methylpiperazin-1-yl)-[2-(1,2,4-triazol-1-yl)phenyl]methanone
CID 162635585

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-3-[(3S,4R)-4-propan-2-yl-1-[2-(1,2,4-triazol-1-yl)benzoyl]pyrrolidin-3-yl]urea?
The IUPAC name of 1,1-dimethyl-3-[(3S,4R)-4-propan-2-yl-1-[2-(1,2,4-triazol-1-yl)benzoyl]pyrrolidin-3-yl]urea (CID 72881887) is 1,1-dimethyl-3-[(3S,4R)-4-propan-2-yl-1-[2-(1,2,4-triazol-1-yl)benzoyl]pyrrolidin-3-yl]urea.
What is the SMILES notation for 1,1-dimethyl-3-[(3S,4R)-4-propan-2-yl-1-[2-(1,2,4-triazol-1-yl)benzoyl]pyrrolidin-3-yl]urea?
The canonical SMILES for 1,1-dimethyl-3-[(3S,4R)-4-propan-2-yl-1-[2-(1,2,4-triazol-1-yl)benzoyl]pyrrolidin-3-yl]urea is CC(C)[C@@H]1CN(C(=O)c2ccccc2-n2cncn2)C[C@H]1NC(=O)N(C)C.
What is the InChIKey of 1,1-dimethyl-3-[(3S,4R)-4-propan-2-yl-1-[2-(1,2,4-triazol-1-yl)benzoyl]pyrrolidin-3-yl]urea?
The InChIKey is NPMKVVUQMFOQFN-JKSUJKDBSA-N. The full InChI is InChI=1S/C19H26N6O2/c1-13(2)15-9-24(10-16(15)22-19(27)23(3)4)18(26)14-7-5-6-8-17(14)25-12-20-11-21-25/h5-8,11-13,15-16H,9-10H2,1-4H3,(H,22,27)/t15-,16+/m0/s1.
What are the key properties of 1,1-dimethyl-3-[(3S,4R)-4-propan-2-yl-1-[2-(1,2,4-triazol-1-yl)benzoyl]pyrrolidin-3-yl]urea?
1,1-dimethyl-3-[(3S,4R)-4-propan-2-yl-1-[2-(1,2,4-triazol-1-yl)benzoyl]pyrrolidin-3-yl]urea has a molecular weight of 370.46 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3-[(3S,4R)-4-propan-2-yl-1-[2-(1,2,4-triazol-1-yl)benzoyl]pyrrolidin-3-yl]urea is sourced from PubChem (CID 72881887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).