ethyl 1-[(3R)-1-(1H-pyrrole-2-carbonyl)piperidin-3-yl]pyrazole-4-carboxylate

C16H20N4O3 — CID 97157631

IUPACethyl 1-[(3R)-1-(1H-pyrrole-2-carbonyl)piperidin-3-yl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn([C@@H]2CCCN(C(=O)c3ccc[nH]3)C2)c1
InChIInChI=1S/C16H20N4O3/c1-2-23-16(22)12-9-18-20(10-12)13-5-4-8-19(11-13)15(21)14-6-3-7-17-14/h3,6-7,9-10,13,17H,2,4-5,8,11H2,1H3/t13-/m1/s1
InChIKeyZSBQZRMTSNRNHV-CYBMUJFWSA-N
MW316.36 g/mol
LogP1.87
Rot. Bonds4

About ethyl 1-[(3R)-1-(1H-pyrrole-2-carbonyl)piperidin-3-yl]pyrazole-4-carboxylate

ethyl 1-[(3R)-1-(1H-pyrrole-2-carbonyl)piperidin-3-yl]pyrazole-4-carboxylate (PubChem CID 97157631) has the molecular formula C16H20N4O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is ethyl 1-[(3R)-1-(1H-pyrrole-2-carbonyl)piperidin-3-yl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(3R)-1-(1H-pyrrole-2-carbonyl)piperidin-3-yl]pyrazole-4-carboxylate
PubChem CID97157631
Molecular FormulaC16H20N4O3
Molecular Weight316.36 g/mol
Exact Mass316.15
IUPAC Nameethyl 1-[(3R)-1-(1H-pyrrole-2-carbonyl)piperidin-3-yl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn([C@@H]2CCCN(C(=O)c3ccc[nH]3)C2)c1
InChIInChI=1S/C16H20N4O3/c1-2-23-16(22)12-9-18-20(10-12)13-5-4-8-19(11-13)15(21)14-6-3-7-17-14/h3,6-7,9-10,13,17H,2,4-5,8,11H2,1H3/t13-/m1/s1
InChIKeyZSBQZRMTSNRNHV-CYBMUJFWSA-N
XLogP1.87
TPSA80.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-[(3R)-1-(furan-2-carbonyl)piperidin-3-yl]pyrazole-4-carboxylate
CID 97150039
ethyl 1-[(3S)-1-(4-methylthiophene-3-carbonyl)piperidin-3-yl]pyrazole-4-carboxylate
CID 97150054
1-[1-(4-benzyl-1H-pyrrole-2-carbonyl)piperidin-3-yl]pyrazole-4-carboxylic acid
CID 166304225
1-[1-(3-methylbenzoyl)piperidin-3-yl]pyrazole-4-carboxylic acid
CID 166193415
ethyl 1-[1-(3-oxocyclobutanecarbonyl)piperidin-4-yl]pyrazole-4-carboxylate
CID 122151817
1-[(3S)-1-(3-methylfuran-2-carbonyl)piperidin-3-yl]pyrazole-4-carboxylic acid
CID 97332238
1-[1-(3-methylthiophene-2-carbonyl)piperidin-3-yl]pyrazole-4-carboxylic acid
CID 75514798
5-[(3R)-3-(4-methylpyrazol-1-yl)piperidine-1-carbonyl]-1H-pyridin-2-one
CID 95286731
1-[1-(9H-fluoren-9-ylmethoxycarbonyl)piperidin-3-yl]pyrazole-4-carboxylic acid
CID 131453126
(3-aminophenyl)-[3-(4-methylpyrazol-1-yl)piperidin-1-yl]methanone;dihydrochloride
CID 119881469
(2-aminophenyl)-[3-(4-methylpyrazol-1-yl)piperidin-1-yl]methanone;dihydrochloride
CID 119947144
[4-(cyclopropylmethoxy)phenyl]-[(3S)-3-(4-methylpyrazol-1-yl)piperidin-1-yl]methanone
CID 95606757

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(3R)-1-(1H-pyrrole-2-carbonyl)piperidin-3-yl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[(3R)-1-(1H-pyrrole-2-carbonyl)piperidin-3-yl]pyrazole-4-carboxylate (CID 97157631) is ethyl 1-[(3R)-1-(1H-pyrrole-2-carbonyl)piperidin-3-yl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[(3R)-1-(1H-pyrrole-2-carbonyl)piperidin-3-yl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[(3R)-1-(1H-pyrrole-2-carbonyl)piperidin-3-yl]pyrazole-4-carboxylate is CCOC(=O)c1cnn([C@@H]2CCCN(C(=O)c3ccc[nH]3)C2)c1.
What is the InChIKey of ethyl 1-[(3R)-1-(1H-pyrrole-2-carbonyl)piperidin-3-yl]pyrazole-4-carboxylate?
The InChIKey is ZSBQZRMTSNRNHV-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H20N4O3/c1-2-23-16(22)12-9-18-20(10-12)13-5-4-8-19(11-13)15(21)14-6-3-7-17-14/h3,6-7,9-10,13,17H,2,4-5,8,11H2,1H3/t13-/m1/s1.
What are the key properties of ethyl 1-[(3R)-1-(1H-pyrrole-2-carbonyl)piperidin-3-yl]pyrazole-4-carboxylate?
ethyl 1-[(3R)-1-(1H-pyrrole-2-carbonyl)piperidin-3-yl]pyrazole-4-carboxylate has a molecular weight of 316.36 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(3R)-1-(1H-pyrrole-2-carbonyl)piperidin-3-yl]pyrazole-4-carboxylate is sourced from PubChem (CID 97157631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).