1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-3-[(3R)-1-oxaspiro[4.4]nonan-3-yl]urea

C20H26N4O2 — CID 97437962

IUPAC1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-3-[(3R)-1-oxaspiro[4.4]nonan-3-yl]urea
SMILESCc1cc(C)n(-c2ccc(NC(=O)N[C@H]3COC4(CCCC4)C3)cc2)n1
InChIInChI=1S/C20H26N4O2/c1-14-11-15(2)24(23-14)18-7-5-16(6-8-18)21-19(25)22-17-12-20(26-13-17)9-3-4-10-20/h5-8,11,17H,3-4,9-10,12-13H2,1-2H3,(H2,21,22,25)/t17-/m1/s1
InChIKeyRKSXSZXJZQXQOX-QGZVFWFLSA-N
MW354.45 g/mol
LogP3.71
Rot. Bonds3

About 1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-3-[(3R)-1-oxaspiro[4.4]nonan-3-yl]urea

1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-3-[(3R)-1-oxaspiro[4.4]nonan-3-yl]urea (PubChem CID 97437962) has the molecular formula C20H26N4O2 and a molecular weight of 354.45 g/mol. Its IUPAC name is 1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-3-[(3R)-1-oxaspiro[4.4]nonan-3-yl]urea.

Molecular Properties

Compound Name1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-3-[(3R)-1-oxaspiro[4.4]nonan-3-yl]urea
PubChem CID97437962
Molecular FormulaC20H26N4O2
Molecular Weight354.45 g/mol
Exact Mass354.21
IUPAC Name1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-3-[(3R)-1-oxaspiro[4.4]nonan-3-yl]urea
SMILESCc1cc(C)n(-c2ccc(NC(=O)N[C@H]3COC4(CCCC4)C3)cc2)n1
InChIInChI=1S/C20H26N4O2/c1-14-11-15(2)24(23-14)18-7-5-16(6-8-18)21-19(25)22-17-12-20(26-13-17)9-3-4-10-20/h5-8,11,17H,3-4,9-10,12-13H2,1-2H3,(H2,21,22,25)/t17-/m1/s1
InChIKeyRKSXSZXJZQXQOX-QGZVFWFLSA-N
XLogP3.71
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-3-[(3S)-1-oxaspiro[4.4]nonan-3-yl]urea
CID 97437963
1-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-3-[(3R)-1-oxaspiro[4.5]decan-3-yl]urea
CID 125165960
ethyl 4-(1-oxaspiro[4.4]nonan-3-ylcarbamoylamino)benzoate
CID 72940176
1-(1,3-benzodioxol-5-yl)-3-[(3S)-1-oxaspiro[4.5]decan-3-yl]urea
CID 125161745
1-[4-(furan-2-ylmethylsulfanyl)phenyl]-3-[(3S)-1-oxaspiro[4.4]nonan-3-yl]urea
CID 97438150
1-(1-methyl-3-pyridin-2-ylpyrazol-5-yl)-3-[(3S)-1-oxaspiro[4.5]decan-3-yl]urea
CID 125176825
1-[(3R)-1-oxaspiro[4.5]decan-3-yl]-3-[3-(1,3-oxazol-5-yl)phenyl]urea
CID 125163661
1-[(3S)-1-oxaspiro[4.4]nonan-3-yl]-3-[3-(1,3-thiazol-4-yl)phenyl]urea
CID 97437563
1-[(3R)-1-oxaspiro[4.4]nonan-3-yl]-3-[3-(1,3-thiazol-4-yl)phenyl]urea
CID 97437562
1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-3-[(1S)-1-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)ethyl]urea
CID 125160812
1-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[(9R)-6-oxaspiro[4.5]decan-9-yl]urea
CID 97234916
N-(4-bromophenyl)-4-(3,5-dimethylpyrazol-1-yl)benzamide
CID 4862154

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-3-[(3R)-1-oxaspiro[4.4]nonan-3-yl]urea?
The IUPAC name of 1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-3-[(3R)-1-oxaspiro[4.4]nonan-3-yl]urea (CID 97437962) is 1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-3-[(3R)-1-oxaspiro[4.4]nonan-3-yl]urea.
What is the SMILES notation for 1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-3-[(3R)-1-oxaspiro[4.4]nonan-3-yl]urea?
The canonical SMILES for 1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-3-[(3R)-1-oxaspiro[4.4]nonan-3-yl]urea is Cc1cc(C)n(-c2ccc(NC(=O)N[C@H]3COC4(CCCC4)C3)cc2)n1.
What is the InChIKey of 1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-3-[(3R)-1-oxaspiro[4.4]nonan-3-yl]urea?
The InChIKey is RKSXSZXJZQXQOX-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H26N4O2/c1-14-11-15(2)24(23-14)18-7-5-16(6-8-18)21-19(25)22-17-12-20(26-13-17)9-3-4-10-20/h5-8,11,17H,3-4,9-10,12-13H2,1-2H3,(H2,21,22,25)/t17-/m1/s1.
What are the key properties of 1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-3-[(3R)-1-oxaspiro[4.4]nonan-3-yl]urea?
1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-3-[(3R)-1-oxaspiro[4.4]nonan-3-yl]urea has a molecular weight of 354.45 g/mol, XLogP of 3.71, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-3-[(3R)-1-oxaspiro[4.4]nonan-3-yl]urea is sourced from PubChem (CID 97437962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).