1-[(1R,3S)-3-methoxy-2,2,3-trimethylcyclobutyl]-3-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]urea

C18H25N5O2 — CID 95899176

IUPAC1-[(1R,3S)-3-methoxy-2,2,3-trimethylcyclobutyl]-3-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]urea
SMILESCO[C@@]1(C)C[C@@H](NC(=O)Nc2ccn(Cc3ccccn3)n2)C1(C)C
InChIInChI=1S/C18H25N5O2/c1-17(2)14(11-18(17,3)25-4)20-16(24)21-15-8-10-23(22-15)12-13-7-5-6-9-19-13/h5-10,14H,11-12H2,1-4H3,(H2,20,21,22,24)/t14-,18+/m1/s1
InChIKeyNHORPYXMUWTEPN-KDOFPFPSSA-N
MW343.43 g/mol
LogP2.65
Rot. Bonds5

About 1-[(1R,3S)-3-methoxy-2,2,3-trimethylcyclobutyl]-3-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]urea

1-[(1R,3S)-3-methoxy-2,2,3-trimethylcyclobutyl]-3-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]urea (PubChem CID 95899176) has the molecular formula C18H25N5O2 and a molecular weight of 343.43 g/mol. Its IUPAC name is 1-[(1R,3S)-3-methoxy-2,2,3-trimethylcyclobutyl]-3-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]urea.

Molecular Properties

Compound Name1-[(1R,3S)-3-methoxy-2,2,3-trimethylcyclobutyl]-3-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]urea
PubChem CID95899176
Molecular FormulaC18H25N5O2
Molecular Weight343.43 g/mol
Exact Mass343.20
IUPAC Name1-[(1R,3S)-3-methoxy-2,2,3-trimethylcyclobutyl]-3-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]urea
SMILESCO[C@@]1(C)C[C@@H](NC(=O)Nc2ccn(Cc3ccccn3)n2)C1(C)C
InChIInChI=1S/C18H25N5O2/c1-17(2)14(11-18(17,3)25-4)20-16(24)21-15-8-10-23(22-15)12-13-7-5-6-9-19-13/h5-10,14H,11-12H2,1-4H3,(H2,20,21,22,24)/t14-,18+/m1/s1
InChIKeyNHORPYXMUWTEPN-KDOFPFPSSA-N
XLogP2.65
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2,2-dichloro-1-methyl-N-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]cyclopropane-1-carboxamide
CID 71881007
N-[(1R,3S)-3-methoxy-2,2,3-trimethylcyclobutyl]-4-pyridin-2-ylbutanamide
CID 95906524
cis-(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]cyclopropane-1-carboxamide
CID 52536233
1-[2-(4-hydroxyphenyl)ethyl]-3-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]urea
CID 166181805
4-methoxy-N-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]thiophene-2-carboxamide
CID 161037055
3-methyl-N-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]benzamide
CID 51101562
(1S,2S,4S)-N-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]bicyclo[2.2.1]heptane-2-carboxamide
CID 98730671
4-phenyl-N-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]butanamide
CID 51101514
(3S)-N-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 94811681
N-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]-4-pyrrol-1-ylbenzamide
CID 51101543
1-(3-methoxy-2,2,3-trimethylcyclobutyl)-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111756925
2-(3-methoxy-2-pyridinyl)-N-[(1R,3R)-3-methoxy-2,2,3-trimethylcyclobutyl]acetamide
CID 129432564

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,3S)-3-methoxy-2,2,3-trimethylcyclobutyl]-3-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]urea?
The IUPAC name of 1-[(1R,3S)-3-methoxy-2,2,3-trimethylcyclobutyl]-3-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]urea (CID 95899176) is 1-[(1R,3S)-3-methoxy-2,2,3-trimethylcyclobutyl]-3-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]urea.
What is the SMILES notation for 1-[(1R,3S)-3-methoxy-2,2,3-trimethylcyclobutyl]-3-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]urea?
The canonical SMILES for 1-[(1R,3S)-3-methoxy-2,2,3-trimethylcyclobutyl]-3-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]urea is CO[C@@]1(C)C[C@@H](NC(=O)Nc2ccn(Cc3ccccn3)n2)C1(C)C.
What is the InChIKey of 1-[(1R,3S)-3-methoxy-2,2,3-trimethylcyclobutyl]-3-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]urea?
The InChIKey is NHORPYXMUWTEPN-KDOFPFPSSA-N. The full InChI is InChI=1S/C18H25N5O2/c1-17(2)14(11-18(17,3)25-4)20-16(24)21-15-8-10-23(22-15)12-13-7-5-6-9-19-13/h5-10,14H,11-12H2,1-4H3,(H2,20,21,22,24)/t14-,18+/m1/s1.
What are the key properties of 1-[(1R,3S)-3-methoxy-2,2,3-trimethylcyclobutyl]-3-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]urea?
1-[(1R,3S)-3-methoxy-2,2,3-trimethylcyclobutyl]-3-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]urea has a molecular weight of 343.43 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,3S)-3-methoxy-2,2,3-trimethylcyclobutyl]-3-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]urea is sourced from PubChem (CID 95899176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).