1-[1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)pyrrolidin-3-yl]pyrazole-4-carboxamide

C16H21N5O2 — CID 126948066

IUPAC1-[1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)pyrrolidin-3-yl]pyrazole-4-carboxamide
SMILESNC(=O)c1cnn(C2CCN(Cc3noc4c3CCCC4)C2)c1
InChIInChI=1S/C16H21N5O2/c17-16(22)11-7-18-21(8-11)12-5-6-20(9-12)10-14-13-3-1-2-4-15(13)23-19-14/h7-8,12H,1-6,9-10H2,(H2,17,22)
InChIKeyDDJXETSBDJFCQX-UHFFFAOYSA-N
MW315.38 g/mol
LogP1.30
Rot. Bonds4

About 1-[1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)pyrrolidin-3-yl]pyrazole-4-carboxamide

1-[1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)pyrrolidin-3-yl]pyrazole-4-carboxamide (PubChem CID 126948066) has the molecular formula C16H21N5O2 and a molecular weight of 315.38 g/mol. Its IUPAC name is 1-[1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)pyrrolidin-3-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)pyrrolidin-3-yl]pyrazole-4-carboxamide
PubChem CID126948066
Molecular FormulaC16H21N5O2
Molecular Weight315.38 g/mol
Exact Mass315.17
IUPAC Name1-[1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)pyrrolidin-3-yl]pyrazole-4-carboxamide
SMILESNC(=O)c1cnn(C2CCN(Cc3noc4c3CCCC4)C2)c1
InChIInChI=1S/C16H21N5O2/c17-16(22)11-7-18-21(8-11)12-5-6-20(9-12)10-14-13-3-1-2-4-15(13)23-19-14/h7-8,12H,1-6,9-10H2,(H2,17,22)
InChIKeyDDJXETSBDJFCQX-UHFFFAOYSA-N
XLogP1.30
TPSA90.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-methyl-3-[1-[1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)pyrrolidin-3-yl]pyrazol-4-yl]imidazolidin-2-one
CID 126948760
1-[1-(5,6-dihydro-4H-cyclopenta[d][1,3]oxazol-2-ylmethyl)pyrrolidin-3-yl]pyrazole-4-carboxamide
CID 126948054
1-[1-[1-(5,6-dihydro-4H-cyclopenta[d][1,2]oxazol-3-ylmethyl)pyrrolidin-3-yl]pyrazol-4-yl]-3-methylimidazolidin-2-one
CID 126948759
1-[1-[(5-propan-2-yl-1,3-oxazol-2-yl)methyl]pyrrolidin-3-yl]pyrazole-4-carboxamide
CID 126948057
1-[1-[1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)azetidin-3-yl]pyrazol-4-yl]imidazolidin-2-one
CID 126945827
1-[1-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-ylmethyl)pyrrolidin-3-yl]pyrazole-4-carboxamide
CID 126948031
3-[(3-pyrazol-1-ylazetidin-1-yl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
CID 126900333
1-[1-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]pyrrolidin-3-yl]pyrazole-4-carboxamide
CID 126947993
1-[1-[(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)methyl]azetidin-3-yl]pyrazole-4-carboxamide
CID 126901141
N-[1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)piperidin-4-yl]cyclobutanecarboxamide
CID 56784377
3-[[3-(4-methylpiperazin-1-yl)azetidin-1-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
CID 126891822
1-[1-[(1-methyl-6-oxopiperidin-2-yl)methyl]azetidin-3-yl]pyrazole-4-carboxamide
CID 126901018

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)pyrrolidin-3-yl]pyrazole-4-carboxamide?
The IUPAC name of 1-[1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)pyrrolidin-3-yl]pyrazole-4-carboxamide (CID 126948066) is 1-[1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)pyrrolidin-3-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)pyrrolidin-3-yl]pyrazole-4-carboxamide?
The canonical SMILES for 1-[1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)pyrrolidin-3-yl]pyrazole-4-carboxamide is NC(=O)c1cnn(C2CCN(Cc3noc4c3CCCC4)C2)c1.
What is the InChIKey of 1-[1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)pyrrolidin-3-yl]pyrazole-4-carboxamide?
The InChIKey is DDJXETSBDJFCQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O2/c17-16(22)11-7-18-21(8-11)12-5-6-20(9-12)10-14-13-3-1-2-4-15(13)23-19-14/h7-8,12H,1-6,9-10H2,(H2,17,22).
What are the key properties of 1-[1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)pyrrolidin-3-yl]pyrazole-4-carboxamide?
1-[1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)pyrrolidin-3-yl]pyrazole-4-carboxamide has a molecular weight of 315.38 g/mol, XLogP of 1.30, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)pyrrolidin-3-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 126948066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).