1,1-dimethyl-3-[(3S,4R)-4-propan-2-yl-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]pyrrolidin-3-yl]urea

C21H31N5O — CID 72900456

IUPAC1,1-dimethyl-3-[(3S,4R)-4-propan-2-yl-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]pyrrolidin-3-yl]urea
SMILESCC(C)[C@@H]1CN(Cc2ccccc2Cn2cccn2)C[C@H]1NC(=O)N(C)C
InChIInChI=1S/C21H31N5O/c1-16(2)19-14-25(15-20(19)23-21(27)24(3)4)12-17-8-5-6-9-18(17)13-26-11-7-10-22-26/h5-11,16,19-20H,12-15H2,1-4H3,(H,23,27)/t19-,20+/m0/s1
InChIKeyGGQJNNUCUSEIMD-VQTJNVASSA-N
MW369.51 g/mol
LogP2.66
Rot. Bonds6

About 1,1-dimethyl-3-[(3S,4R)-4-propan-2-yl-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]pyrrolidin-3-yl]urea

1,1-dimethyl-3-[(3S,4R)-4-propan-2-yl-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]pyrrolidin-3-yl]urea (PubChem CID 72900456) has the molecular formula C21H31N5O and a molecular weight of 369.51 g/mol. Its IUPAC name is 1,1-dimethyl-3-[(3S,4R)-4-propan-2-yl-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]pyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1,1-dimethyl-3-[(3S,4R)-4-propan-2-yl-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]pyrrolidin-3-yl]urea
PubChem CID72900456
Molecular FormulaC21H31N5O
Molecular Weight369.51 g/mol
Exact Mass369.25
IUPAC Name1,1-dimethyl-3-[(3S,4R)-4-propan-2-yl-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]pyrrolidin-3-yl]urea
SMILESCC(C)[C@@H]1CN(Cc2ccccc2Cn2cccn2)C[C@H]1NC(=O)N(C)C
InChIInChI=1S/C21H31N5O/c1-16(2)19-14-25(15-20(19)23-21(27)24(3)4)12-17-8-5-6-9-18(17)13-26-11-7-10-22-26/h5-11,16,19-20H,12-15H2,1-4H3,(H,23,27)/t19-,20+/m0/s1
InChIKeyGGQJNNUCUSEIMD-VQTJNVASSA-N
XLogP2.66
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3S,4R)-1-[(2-cyanophenyl)methyl]-4-propan-2-ylpyrrolidin-3-yl]-1,1-dimethylurea
CID 72859937
2-methyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]butanamide
CID 24684926
(2R)-2-amino-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]propanamide
CID 119275741
3-[(3S,4R)-1-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]-4-propan-2-ylpyrrolidin-3-yl]-1,1-dimethylurea
CID 72913156
8-methoxy-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-azabicyclo[3.2.1]octane
CID 156608734
N-[(3R,4S)-1-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]-2-ethoxyacetamide
CID 72916914
2-[methyl-[2-(pyrazol-1-ylmethyl)benzoyl]amino]propanoic acid
CID 119358577
N,N-dimethyl-2-[(1R,5S)-6-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
CID 133132156
1,1-dimethyl-3-[4-propan-2-yl-1-(3-pyridin-3-ylpropanoyl)pyrrolidin-3-yl]urea
CID 156606497
N-[(3S,4R)-1-[(1-ethylpyrazol-4-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]acetamide
CID 70782992
1,1-dimethyl-3-[4-propan-2-yl-1-(2-pyridin-3-ylpyrimidine-5-carbonyl)pyrrolidin-3-yl]urea
CID 156606234
1,1,2-trimethyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111850456

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-3-[(3S,4R)-4-propan-2-yl-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]pyrrolidin-3-yl]urea?
The IUPAC name of 1,1-dimethyl-3-[(3S,4R)-4-propan-2-yl-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]pyrrolidin-3-yl]urea (CID 72900456) is 1,1-dimethyl-3-[(3S,4R)-4-propan-2-yl-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]pyrrolidin-3-yl]urea.
What is the SMILES notation for 1,1-dimethyl-3-[(3S,4R)-4-propan-2-yl-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]pyrrolidin-3-yl]urea?
The canonical SMILES for 1,1-dimethyl-3-[(3S,4R)-4-propan-2-yl-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]pyrrolidin-3-yl]urea is CC(C)[C@@H]1CN(Cc2ccccc2Cn2cccn2)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-(pyrazol-1-ylmethyl)phenyl]methyl]pyrrolidin-3-yl]urea?
The InChIKey is GGQJNNUCUSEIMD-VQTJNVASSA-N. The full InChI is InChI=1S/C21H31N5O/c1-16(2)19-14-25(15-20(19)23-21(27)24(3)4)12-17-8-5-6-9-18(17)13-26-11-7-10-22-26/h5-11,16,19-20H,12-15H2,1-4H3,(H,23,27)/t19-,20+/m0/s1.
What are the key properties of 1,1-dimethyl-3-[(3S,4R)-4-propan-2-yl-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]pyrrolidin-3-yl]urea?
1,1-dimethyl-3-[(3S,4R)-4-propan-2-yl-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]pyrrolidin-3-yl]urea has a molecular weight of 369.51 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3-[(3S,4R)-4-propan-2-yl-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]pyrrolidin-3-yl]urea is sourced from PubChem (CID 72900456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).