1-[1-(oxan-2-ylmethyl)pyrazol-4-yl]-3-propan-2-ylurea

C13H22N4O2 — CID 121145347

IUPAC1-[1-(oxan-2-ylmethyl)pyrazol-4-yl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)Nc1cnn(CC2CCCCO2)c1
InChIInChI=1S/C13H22N4O2/c1-10(2)15-13(18)16-11-7-14-17(8-11)9-12-5-3-4-6-19-12/h7-8,10,12H,3-6,9H2,1-2H3,(H2,15,16,18)
InChIKeyBFMQSOTUALLQFT-UHFFFAOYSA-N
MW266.34 g/mol
LogP1.98
Rot. Bonds4

About 1-[1-(oxan-2-ylmethyl)pyrazol-4-yl]-3-propan-2-ylurea

1-[1-(oxan-2-ylmethyl)pyrazol-4-yl]-3-propan-2-ylurea (PubChem CID 121145347) has the molecular formula C13H22N4O2 and a molecular weight of 266.34 g/mol. Its IUPAC name is 1-[1-(oxan-2-ylmethyl)pyrazol-4-yl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[1-(oxan-2-ylmethyl)pyrazol-4-yl]-3-propan-2-ylurea
PubChem CID121145347
Molecular FormulaC13H22N4O2
Molecular Weight266.34 g/mol
Exact Mass266.17
IUPAC Name1-[1-(oxan-2-ylmethyl)pyrazol-4-yl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)Nc1cnn(CC2CCCCO2)c1
InChIInChI=1S/C13H22N4O2/c1-10(2)15-13(18)16-11-7-14-17(8-11)9-12-5-3-4-6-19-12/h7-8,10,12H,3-6,9H2,1-2H3,(H2,15,16,18)
InChIKeyBFMQSOTUALLQFT-UHFFFAOYSA-N
XLogP1.98
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[1-(oxan-2-ylmethyl)pyrazol-4-yl]-3-propan-2-ylurea with MolForge

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Related Compounds

1-(dicyclopropylmethyl)-3-[1-[[(2R)-oxolan-2-yl]methyl]pyrazol-4-yl]urea
CID 96561422
N-butan-2-yl-2-[[1-(oxolan-2-ylmethyl)pyrazol-4-yl]carbamoylamino]propanamide
CID 86863097
1-(2-methyl-1-phenylpropyl)-3-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]urea
CID 87038237
2-bromo-N-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]propanamide
CID 107903884
2-methoxy-N-[1-(oxan-2-ylmethyl)pyrazol-4-yl]acetamide
CID 121145156
N-[1-(oxan-2-ylmethyl)pyrazol-4-yl]pentanamide
CID 121145145
2-cyclopentyl-N-[1-[[(2R)-oxan-2-yl]methyl]pyrazol-4-yl]acetamide
CID 129355562
tert-butyl N-[(2S)-1-[[1-[[(2R)-oxan-2-yl]methyl]pyrazol-4-yl]amino]-1-oxopropan-2-yl]carbamate
CID 129356138
4-methyl-N-[1-(oxan-2-ylmethyl)pyrazol-4-yl]piperazine-1-carboxamide
CID 121145358
3-(ethylamino)-2-methyl-N-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]propanamide
CID 62851309
1-hexyl-3-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]urea
CID 87037443
2-cyclopentylsulfanyl-N-[1-[[(2R)-oxan-2-yl]methyl]pyrazol-4-yl]acetamide
CID 129355659

Frequently Asked Questions

What is the IUPAC name of 1-[1-(oxan-2-ylmethyl)pyrazol-4-yl]-3-propan-2-ylurea?
The IUPAC name of 1-[1-(oxan-2-ylmethyl)pyrazol-4-yl]-3-propan-2-ylurea (CID 121145347) is 1-[1-(oxan-2-ylmethyl)pyrazol-4-yl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[1-(oxan-2-ylmethyl)pyrazol-4-yl]-3-propan-2-ylurea?
The canonical SMILES for 1-[1-(oxan-2-ylmethyl)pyrazol-4-yl]-3-propan-2-ylurea is CC(C)NC(=O)Nc1cnn(CC2CCCCO2)c1.
What is the InChIKey of 1-[1-(oxan-2-ylmethyl)pyrazol-4-yl]-3-propan-2-ylurea?
The InChIKey is BFMQSOTUALLQFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O2/c1-10(2)15-13(18)16-11-7-14-17(8-11)9-12-5-3-4-6-19-12/h7-8,10,12H,3-6,9H2,1-2H3,(H2,15,16,18).
What are the key properties of 1-[1-(oxan-2-ylmethyl)pyrazol-4-yl]-3-propan-2-ylurea?
1-[1-(oxan-2-ylmethyl)pyrazol-4-yl]-3-propan-2-ylurea has a molecular weight of 266.34 g/mol, XLogP of 1.98, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(oxan-2-ylmethyl)pyrazol-4-yl]-3-propan-2-ylurea is sourced from PubChem (CID 121145347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).