1-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-1-methyl-3-(3-pyridin-3-ylphenyl)urea

C22H27N5O — CID 72849685

IUPAC1-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-1-methyl-3-(3-pyridin-3-ylphenyl)urea
SMILESCc1nn(C(C)C)c(C)c1CN(C)C(=O)Nc1cccc(-c2cccnc2)c1
InChIInChI=1S/C22H27N5O/c1-15(2)27-17(4)21(16(3)25-27)14-26(5)22(28)24-20-10-6-8-18(12-20)19-9-7-11-23-13-19/h6-13,15H,14H2,1-5H3,(H,24,28)
InChIKeyRLZNYVJLUZKCHU-UHFFFAOYSA-N
MW377.49 g/mol
LogP4.81
Rot. Bonds5

About 1-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-1-methyl-3-(3-pyridin-3-ylphenyl)urea

1-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-1-methyl-3-(3-pyridin-3-ylphenyl)urea (PubChem CID 72849685) has the molecular formula C22H27N5O and a molecular weight of 377.49 g/mol. Its IUPAC name is 1-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-1-methyl-3-(3-pyridin-3-ylphenyl)urea.

Molecular Properties

Compound Name1-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-1-methyl-3-(3-pyridin-3-ylphenyl)urea
PubChem CID72849685
Molecular FormulaC22H27N5O
Molecular Weight377.49 g/mol
Exact Mass377.22
IUPAC Name1-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-1-methyl-3-(3-pyridin-3-ylphenyl)urea
SMILESCc1nn(C(C)C)c(C)c1CN(C)C(=O)Nc1cccc(-c2cccnc2)c1
InChIInChI=1S/C22H27N5O/c1-15(2)27-17(4)21(16(3)25-27)14-26(5)22(28)24-20-10-6-8-18(12-20)19-9-7-11-23-13-19/h6-13,15H,14H2,1-5H3,(H,24,28)
InChIKeyRLZNYVJLUZKCHU-UHFFFAOYSA-N
XLogP4.81
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-N-methyl-2-pyridin-4-ylpyrimidine-5-carboxamide
CID 72925010
3-[3-(1-aminoethyl)phenyl]-1-methyl-1-(pyridin-3-ylmethyl)urea
CID 61340772
1-benzyl-3-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-1-methylurea
CID 60611272
N,2-dimethyl-3-[methyl-[(3-pyridin-3-ylphenyl)methyl]amino]propanamide
CID 75439559
1-[(2-chloro-6-fluorophenyl)methyl]-1-methyl-3-pyridin-3-ylurea
CID 17393832
N-(3-pyridin-3-ylphenyl)-4-pyrimidin-5-ylbenzamide
CID 25058459
N-(3-pyridin-3-ylphenyl)pyridine-3-carboxamide
CID 110461666
1-[(3-fluorophenyl)methyl]-1-methyl-3-pyridin-3-ylurea
CID 17403084
3,5-dimethyl-N-[(3-pyridin-3-ylphenyl)carbamothioyl]-1,2-oxazole-4-carboxamide
CID 89214030
1-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]-1-methyl-3-(3-methylphenyl)urea
CID 24528970
1-methyl-3-pyridin-3-yl-1-[(2-pyrrolidin-1-ylphenyl)methyl]urea
CID 51264469
1-[(2-chlorophenyl)methyl]-1-methyl-3-[3-(1-methyltetrazol-5-yl)phenyl]urea
CID 55698785

Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-1-methyl-3-(3-pyridin-3-ylphenyl)urea?
The IUPAC name of 1-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-1-methyl-3-(3-pyridin-3-ylphenyl)urea (CID 72849685) is 1-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-1-methyl-3-(3-pyridin-3-ylphenyl)urea.
What is the SMILES notation for 1-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-1-methyl-3-(3-pyridin-3-ylphenyl)urea?
The canonical SMILES for 1-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-1-methyl-3-(3-pyridin-3-ylphenyl)urea is Cc1nn(C(C)C)c(C)c1CN(C)C(=O)Nc1cccc(-c2cccnc2)c1.
What is the InChIKey of 1-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-1-methyl-3-(3-pyridin-3-ylphenyl)urea?
The InChIKey is RLZNYVJLUZKCHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O/c1-15(2)27-17(4)21(16(3)25-27)14-26(5)22(28)24-20-10-6-8-18(12-20)19-9-7-11-23-13-19/h6-13,15H,14H2,1-5H3,(H,24,28).
What are the key properties of 1-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-1-methyl-3-(3-pyridin-3-ylphenyl)urea?
1-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-1-methyl-3-(3-pyridin-3-ylphenyl)urea has a molecular weight of 377.49 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-1-methyl-3-(3-pyridin-3-ylphenyl)urea is sourced from PubChem (CID 72849685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).