N-butan-2-yl-2-[[1-(oxolan-2-ylmethyl)pyrazol-4-yl]carbamoylamino]propanamide

C16H27N5O3 — CID 86863097

IUPACN-butan-2-yl-2-[[1-(oxolan-2-ylmethyl)pyrazol-4-yl]carbamoylamino]propanamide
SMILESCCC(C)NC(=O)C(C)NC(=O)Nc1cnn(CC2CCCO2)c1
InChIInChI=1S/C16H27N5O3/c1-4-11(2)18-15(22)12(3)19-16(23)20-13-8-17-21(9-13)10-14-6-5-7-24-14/h8-9,11-12,14H,4-7,10H2,1-3H3,(H,18,22)(H2,19,20,23)
InChIKeyMSMWTEXMANNURZ-UHFFFAOYSA-N
MW337.42 g/mol
LogP1.49
Rot. Bonds7

About N-butan-2-yl-2-[[1-(oxolan-2-ylmethyl)pyrazol-4-yl]carbamoylamino]propanamide

N-butan-2-yl-2-[[1-(oxolan-2-ylmethyl)pyrazol-4-yl]carbamoylamino]propanamide (PubChem CID 86863097) has the molecular formula C16H27N5O3 and a molecular weight of 337.42 g/mol. Its IUPAC name is N-butan-2-yl-2-[[1-(oxolan-2-ylmethyl)pyrazol-4-yl]carbamoylamino]propanamide.

Molecular Properties

Compound NameN-butan-2-yl-2-[[1-(oxolan-2-ylmethyl)pyrazol-4-yl]carbamoylamino]propanamide
PubChem CID86863097
Molecular FormulaC16H27N5O3
Molecular Weight337.42 g/mol
Exact Mass337.21
IUPAC NameN-butan-2-yl-2-[[1-(oxolan-2-ylmethyl)pyrazol-4-yl]carbamoylamino]propanamide
SMILESCCC(C)NC(=O)C(C)NC(=O)Nc1cnn(CC2CCCO2)c1
InChIInChI=1S/C16H27N5O3/c1-4-11(2)18-15(22)12(3)19-16(23)20-13-8-17-21(9-13)10-14-6-5-7-24-14/h8-9,11-12,14H,4-7,10H2,1-3H3,(H,18,22)(H2,19,20,23)
InChIKeyMSMWTEXMANNURZ-UHFFFAOYSA-N
XLogP1.49
TPSA97.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-(oxan-2-ylmethyl)pyrazol-4-yl]-3-propan-2-ylurea
CID 121145347
1-(dicyclopropylmethyl)-3-[1-[[(2R)-oxolan-2-yl]methyl]pyrazol-4-yl]urea
CID 96561422
2-bromo-N-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]propanamide
CID 107903884
3-(ethylamino)-2-methyl-N-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]propanamide
CID 62851309
1-(2-methyl-1-phenylpropyl)-3-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]urea
CID 87038237
1-hexyl-3-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]urea
CID 87037443
tert-butyl N-[(2S)-1-[[1-[[(2R)-oxan-2-yl]methyl]pyrazol-4-yl]amino]-1-oxopropan-2-yl]carbamate
CID 129356138
1-(3-butoxypropyl)-3-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]urea
CID 87037539
2-amino-3,3-dimethyl-N-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]butanamide
CID 76887991
1-[2-ethyl-2-(hydroxymethyl)butyl]-3-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]urea
CID 136517483
1-[2-(4-methylpiperidin-1-yl)ethyl]-3-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]urea
CID 136578353
(2S)-N-[1-[[(2S)-oxan-2-yl]methyl]pyrazol-4-yl]-2-phenylbutanamide
CID 129354476

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-[[1-(oxolan-2-ylmethyl)pyrazol-4-yl]carbamoylamino]propanamide?
The IUPAC name of N-butan-2-yl-2-[[1-(oxolan-2-ylmethyl)pyrazol-4-yl]carbamoylamino]propanamide (CID 86863097) is N-butan-2-yl-2-[[1-(oxolan-2-ylmethyl)pyrazol-4-yl]carbamoylamino]propanamide.
What is the SMILES notation for N-butan-2-yl-2-[[1-(oxolan-2-ylmethyl)pyrazol-4-yl]carbamoylamino]propanamide?
The canonical SMILES for N-butan-2-yl-2-[[1-(oxolan-2-ylmethyl)pyrazol-4-yl]carbamoylamino]propanamide is CCC(C)NC(=O)C(C)NC(=O)Nc1cnn(CC2CCCO2)c1.
What is the InChIKey of N-butan-2-yl-2-[[1-(oxolan-2-ylmethyl)pyrazol-4-yl]carbamoylamino]propanamide?
The InChIKey is MSMWTEXMANNURZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5O3/c1-4-11(2)18-15(22)12(3)19-16(23)20-13-8-17-21(9-13)10-14-6-5-7-24-14/h8-9,11-12,14H,4-7,10H2,1-3H3,(H,18,22)(H2,19,20,23).
What are the key properties of N-butan-2-yl-2-[[1-(oxolan-2-ylmethyl)pyrazol-4-yl]carbamoylamino]propanamide?
N-butan-2-yl-2-[[1-(oxolan-2-ylmethyl)pyrazol-4-yl]carbamoylamino]propanamide has a molecular weight of 337.42 g/mol, XLogP of 1.49, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-[[1-(oxolan-2-ylmethyl)pyrazol-4-yl]carbamoylamino]propanamide is sourced from PubChem (CID 86863097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).