1,1-dimethyl-3-[(3R,4S)-1-(5-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carbonyl)-4-propan-2-ylpyrrolidin-3-yl]urea

C18H30N6O2 — CID 164632530

IUPAC1,1-dimethyl-3-[(3R,4S)-1-(5-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carbonyl)-4-propan-2-ylpyrrolidin-3-yl]urea
SMILESCC(C)[C@H]1CN(C(=O)c2n[nH]c3c2CN(C)CC3)C[C@@H]1NC(=O)N(C)C
InChIInChI=1S/C18H30N6O2/c1-11(2)12-9-24(10-15(12)19-18(26)22(3)4)17(25)16-13-8-23(5)7-6-14(13)20-21-16/h11-12,15H,6-10H2,1-5H3,(H,19,26)(H,20,21)/t12-,15+/m1/s1
InChIKeyAWZBGHTYYGKCHN-DOMZBBRYSA-N
MW362.48 g/mol
LogP0.77
Rot. Bonds3

About 1,1-dimethyl-3-[(3R,4S)-1-(5-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carbonyl)-4-propan-2-ylpyrrolidin-3-yl]urea

1,1-dimethyl-3-[(3R,4S)-1-(5-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carbonyl)-4-propan-2-ylpyrrolidin-3-yl]urea (PubChem CID 164632530) has the molecular formula C18H30N6O2 and a molecular weight of 362.48 g/mol. Its IUPAC name is 1,1-dimethyl-3-[(3R,4S)-1-(5-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carbonyl)-4-propan-2-ylpyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1,1-dimethyl-3-[(3R,4S)-1-(5-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carbonyl)-4-propan-2-ylpyrrolidin-3-yl]urea
PubChem CID164632530
Molecular FormulaC18H30N6O2
Molecular Weight362.48 g/mol
Exact Mass362.24
IUPAC Name1,1-dimethyl-3-[(3R,4S)-1-(5-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carbonyl)-4-propan-2-ylpyrrolidin-3-yl]urea
SMILESCC(C)[C@H]1CN(C(=O)c2n[nH]c3c2CN(C)CC3)C[C@@H]1NC(=O)N(C)C
InChIInChI=1S/C18H30N6O2/c1-11(2)12-9-24(10-15(12)19-18(26)22(3)4)17(25)16-13-8-23(5)7-6-14(13)20-21-16/h11-12,15H,6-10H2,1-5H3,(H,19,26)(H,20,21)/t12-,15+/m1/s1
InChIKeyAWZBGHTYYGKCHN-DOMZBBRYSA-N
XLogP0.77
TPSA84.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.48
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1,1-dimethyl-3-[(3R,4S)-1-(5-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carbonyl)-4-propan-2-ylpyrrolidin-3-yl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-3-[(3R,4S)-1-(5-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carbonyl)-4-propan-2-ylpyrrolidin-3-yl]urea?
The IUPAC name of 1,1-dimethyl-3-[(3R,4S)-1-(5-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carbonyl)-4-propan-2-ylpyrrolidin-3-yl]urea (CID 164632530) is 1,1-dimethyl-3-[(3R,4S)-1-(5-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carbonyl)-4-propan-2-ylpyrrolidin-3-yl]urea.
What is the SMILES notation for 1,1-dimethyl-3-[(3R,4S)-1-(5-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carbonyl)-4-propan-2-ylpyrrolidin-3-yl]urea?
The canonical SMILES for 1,1-dimethyl-3-[(3R,4S)-1-(5-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carbonyl)-4-propan-2-ylpyrrolidin-3-yl]urea is CC(C)[C@H]1CN(C(=O)c2n[nH]c3c2CN(C)CC3)C[C@@H]1NC(=O)N(C)C.
What is the InChIKey of 1,1-dimethyl-3-[(3R,4S)-1-(5-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carbonyl)-4-propan-2-ylpyrrolidin-3-yl]urea?
The InChIKey is AWZBGHTYYGKCHN-DOMZBBRYSA-N. The full InChI is InChI=1S/C18H30N6O2/c1-11(2)12-9-24(10-15(12)19-18(26)22(3)4)17(25)16-13-8-23(5)7-6-14(13)20-21-16/h11-12,15H,6-10H2,1-5H3,(H,19,26)(H,20,21)/t12-,15+/m1/s1.
What are the key properties of 1,1-dimethyl-3-[(3R,4S)-1-(5-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carbonyl)-4-propan-2-ylpyrrolidin-3-yl]urea?
1,1-dimethyl-3-[(3R,4S)-1-(5-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carbonyl)-4-propan-2-ylpyrrolidin-3-yl]urea has a molecular weight of 362.48 g/mol, XLogP of 0.77, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3-[(3R,4S)-1-(5-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carbonyl)-4-propan-2-ylpyrrolidin-3-yl]urea is sourced from PubChem (CID 164632530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).