1-tert-butyl-N-[(2S)-1-cyanopropan-2-yl]pyrazole-4-carboxamide

C12H18N4O — CID 95049834

IUPAC1-tert-butyl-N-[(2S)-1-cyanopropan-2-yl]pyrazole-4-carboxamide
SMILESC[C@@H](CC#N)NC(=O)c1cnn(C(C)(C)C)c1
InChIInChI=1S/C12H18N4O/c1-9(5-6-13)15-11(17)10-7-14-16(8-10)12(2,3)4/h7-9H,5H2,1-4H3,(H,15,17)/t9-/m0/s1
InChIKeyBTMNLDZPYPGXMA-VIFPVBQESA-N
MW234.30 g/mol
LogP1.67
Rot. Bonds3

About 1-tert-butyl-N-[(2S)-1-cyanopropan-2-yl]pyrazole-4-carboxamide

1-tert-butyl-N-[(2S)-1-cyanopropan-2-yl]pyrazole-4-carboxamide (PubChem CID 95049834) has the molecular formula C12H18N4O and a molecular weight of 234.30 g/mol. Its IUPAC name is 1-tert-butyl-N-[(2S)-1-cyanopropan-2-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-tert-butyl-N-[(2S)-1-cyanopropan-2-yl]pyrazole-4-carboxamide
PubChem CID95049834
Molecular FormulaC12H18N4O
Molecular Weight234.30 g/mol
Exact Mass234.15
IUPAC Name1-tert-butyl-N-[(2S)-1-cyanopropan-2-yl]pyrazole-4-carboxamide
SMILESC[C@@H](CC#N)NC(=O)c1cnn(C(C)(C)C)c1
InChIInChI=1S/C12H18N4O/c1-9(5-6-13)15-11(17)10-7-14-16(8-10)12(2,3)4/h7-9H,5H2,1-4H3,(H,15,17)/t9-/m0/s1
InChIKeyBTMNLDZPYPGXMA-VIFPVBQESA-N
XLogP1.67
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 91922802
5-(1-Ethylpyrazole-4-carbonyl)-1,5-diazacycloundecan-2-one
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N-[1-(3-amino-3-oxopropyl)piperidin-4-yl]-1-methylpyrazole-4-carboxamide
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1-methyl-N,N-dipropylpyrazole-4-carboxamide
CID 51073390
N-(1-cyanobutyl)-1-methyl-1H-pyrazole-4-carboxamide
CID 51089502
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CID 53532136
3-[1-(4-methylpyrazol-1-yl)propan-2-ylamino]-N-propan-2-ylpropanamide
CID 53595702
1-isopropyl-N-{2-[methyl(methylsulfonyl)amino]ethyl}-1H-pyrazole-4-carboxamide
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1-(2-cyanoethyl)-1H-pyrazole-4-carboxamide
CID 71756415
1-cyclohexyl-N-methyl-1H-pyrazole-4-carboxamide
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CID 72142047

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-N-[(2S)-1-cyanopropan-2-yl]pyrazole-4-carboxamide?
The IUPAC name of 1-tert-butyl-N-[(2S)-1-cyanopropan-2-yl]pyrazole-4-carboxamide (CID 95049834) is 1-tert-butyl-N-[(2S)-1-cyanopropan-2-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-tert-butyl-N-[(2S)-1-cyanopropan-2-yl]pyrazole-4-carboxamide?
The canonical SMILES for 1-tert-butyl-N-[(2S)-1-cyanopropan-2-yl]pyrazole-4-carboxamide is C[C@@H](CC#N)NC(=O)c1cnn(C(C)(C)C)c1.
What is the InChIKey of 1-tert-butyl-N-[(2S)-1-cyanopropan-2-yl]pyrazole-4-carboxamide?
The InChIKey is BTMNLDZPYPGXMA-VIFPVBQESA-N. The full InChI is InChI=1S/C12H18N4O/c1-9(5-6-13)15-11(17)10-7-14-16(8-10)12(2,3)4/h7-9H,5H2,1-4H3,(H,15,17)/t9-/m0/s1.
What are the key properties of 1-tert-butyl-N-[(2S)-1-cyanopropan-2-yl]pyrazole-4-carboxamide?
1-tert-butyl-N-[(2S)-1-cyanopropan-2-yl]pyrazole-4-carboxamide has a molecular weight of 234.30 g/mol, XLogP of 1.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-N-[(2S)-1-cyanopropan-2-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 95049834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).